3,5-Diamino-1,2,4-triazole - CAS 1455-77-2

Catalog:	BB009973
Product Name:	3,5-Diamino-1,2,4-triazole
CAS:	1455-77-2
Synonyms:	Guanazole; 3,5-Diamino-1H-1,2,4-triazole; 3,5-Diamino-s-triazole; NSC 166592; NSC 167391; NSC 167392; NSC 1895

Technical Data

Related CAS:	503-88-8 (Deleted CAS)
IUPAC Name:	1H-1,2,4-triazole-3,5-diamine
Description:	3,5-Diamino-1,2,4-triazole (CAS# 1455-77-2) is used as an inhibitor of DNA synthesis. It also serves as an antitumor agents in the treatment of epigenetically-based diseases. It acts as a corrosion inhibitor for copper.
Molecular Weight:	99.09
Molecular Formula:	C2H5N5
Canonical SMILES:	C1(=NC(=NN1)N)N
InChI:	InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
InChI Key:	PKWIYNIDEDLDCJ-UHFFFAOYSA-N
Boiling Point:	473.7±28.0°C at 760 mmHg
Melting Point:	205°C (dec.)
Flash Point:	271.6°C
Purity:	≥95%
Density:	1.686±0.06 g/cm3
Solubility:	Soluble in Water
Appearance:	White Powder
Storage:	Store at 2-8°C under inert atmosphere
MDL:	MFCD00005233
LogP:	0.13150
Refractive Index:	1.809
Stability:	Stability Air sensitive. Reacts with acids and oxidizing agents.
Vapor Pressure:	3.85E-09mmHg at 25°C

GHS Hazard Statement:	H302 (99.55%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113322476-A	Preparation method and application of silver-doped copper nanosheet catalyst	20210705
CN-113416316-A	MOFs-zinc material and preparation method and application thereof	20210628
CN-113244944-A	Co-based catalyst for preparing cyclohexanol by phenol hydrogenation and application method thereof	20210616
CN-113351255-A	Co complex catalyst for preparing isobutyric acid by oxidizing isobutyraldehyde and application thereof	20210616
UA-148916-U	HARDENER OF EPOXY RESINS	20210511

PMID	Publication Date	Title	Journal
22982389	20121201	Metal based new triazoles: their synthesis, characterization and antibacterial/antifungal activities	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22925973	20121101	Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22544278	20120614	A reversible SCSC transformation from a blue metamagnetic framework to a pink antiferromagnetic ordering layer exhibiting concomitant solvatochromic and solvatomagnetic effects	Dalton transactions (Cambridge, England : 2003)
22489838	20120501	Microwave-induced degradation of atrazine sorbed in mineral micropores	Environmental science & technology
22100733	20120201	New 1,2,4-triazole-based azo-azomethine dyes. Part I: synthesis, characterization and spectroscopic studies	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Complexity:	63.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.05449518
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	99.05449518
Rotatable Bond Count:	0
Topological Polar Surface Area:	93.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.7