3-Ethyl-1H-1,2,4-triazol-5-amine - CAS 22819-05-2

Catalog:	BB017756
Product Name:	3-Ethyl-1H-1,2,4-triazol-5-amine
CAS:	22819-05-2
Synonyms:	5-ethyl-1H-1,2,4-triazol-3-amine

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Computed Properties

IUPAC Name:	5-ethyl-1H-1,2,4-triazol-3-amine
Description:	3-Ethyl-1H-1,2,4-triazol-5-amine (CAS# 22819-05-2) is a useful research chemical.
Molecular Weight:	112.13
Molecular Formula:	C4H8N4
Canonical SMILES:	CCC1=NC(=NN1)N
InChI:	InChI=1S/C4H8N4/c1-2-3-6-4(5)8-7-3/h2H2,1H3,(H3,5,6,7,8)
InChI Key:	ZVWFWIXWMIMWEU-UHFFFAOYSA-N
Boiling Point:	332.8 °C at 760 mmHg
Density:	1.255 g/cm³
MDL:	MFCD01114776
LogP:	0.53050

Publication Number	Title	Priority Date
JP-2019123801-A	Aqueous paint composition excellent in corrosion resistance	20180116
EP-3608327-A1	Triazole silane compound, method for synthesizing said compound and use thereof	20170407
JP-WO2018186476-A1	Triazole silane compound, method for synthesizing the compound and use thereof	20170407
KR-20190135484-A	Triazolesilane compound, method for synthesizing the compound and use thereof	20170407
TW-201841929-A	Triazolium compound, synthesis method of the same and utilization thereof	20170407

PMID	Publication Date	Title	Journal
19527033	20090723	One scaffold, three binding modes: novel and selective pteridine reductase 1 inhibitors derived from fragment hits discovered by virtual screening	Journal of medicinal chemistry

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Related Functional Groups

Triazole/Tetrazole

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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

Complexity:	74.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	112.074896272
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	112.074896272
Rotatable Bond Count:	1
Topological Polar Surface Area:	67.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5