3-Amino-5-phenyl-1H-1,2,4-triazole - CAS 4922-98-9

Name: 3-Amino-5-phenyl-1H-1,2,4-triazole
Brand: BOC Sciences
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Catalog:	BB026663
Product Name:	3-Amino-5-phenyl-1H-1,2,4-triazole
CAS:	4922-98-9
Synonyms:	5-phenyl-1H-1,2,4-triazol-3-amine; 5-phenyl-1H-1,2,4-triazol-3-amine

Technical Data

IUPAC Name:	5-phenyl-1H-1,2,4-triazol-3-amine
Description:	3-Amino-5-phenyl-1H-1,2,4-triazole (CAS# 4922-98-9) is an intermediate in the synthesis of WP155. 5-Phenyl-4h-1,2,4-triazol-3-amine is also used in biological studies to evaluate its pharmacological activity as it can be applied to a method for reducing susceptibility to tumor formation induced by 3-deoxyglucosone and precursors thereof.
Molecular Weight:	160.18
Molecular Formula:	C8H8N4
Canonical SMILES:	C1=CC=C(C=C1)C2=NC(=NN2)N
InChI:	InChI=1S/C8H8N4/c9-8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H3,9,10,11,12)
InChI Key:	GHUDJFJZFUVPIQ-UHFFFAOYSA-N
Boiling Point:	414.4 °C at 760 mmHg
Density:	1.315 g/cm³
MDL:	MFCD00086332
LogP:	1.63510

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21579840	20100123	N-Carbethoxy-N'-(3-phenyl-1H-1,2,4-triazol-5-yl)thiourea	Acta crystallographica. Section E, Structure reports online
21581587	20081217	3-Phenyl-1H-1,2,4-triazol-5-amine-5-phenyl-1H-1,2,4-triazol-3-amine (1/1)	Acta crystallographica. Section E, Structure reports online

Complexity:	144
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.074896272
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	160.074896272
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5