Ethyl 5-Amino-1,2,4-triazole-3-carboxylate - CAS 63666-11-5

Catalog:	BB032233
Product Name:	Ethyl 5-Amino-1,2,4-triazole-3-carboxylate
CAS:	63666-11-5
Synonyms:	3-amino-1H-1,2,4-triazole-5-carboxylic acid ethyl ester; ethyl 3-amino-1H-1,2,4-triazole-5-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	ethyl 3-amino-1H-1,2,4-triazole-5-carboxylate
Description:	Ethyl 5-Amino-1,2,4-triazole-3-carboxylate (CAS# 63666-11-5) is a useful research chemical.
Molecular Weight:	156.14
Molecular Formula:	C5H8N4O2
Canonical SMILES:	CCOC(=O)C1=NC(=NN1)N
InChI:	InChI=1S/C5H8N4O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H3,6,7,8,9)
InChI Key:	MLVNUTAJXZZPCJ-UHFFFAOYSA-N
Boiling Point:	373.9 °C at 760 mmHg
Density:	1.408 g/cm³
Appearance:	Solid
MDL:	MFCD00186115
LogP:	0.14480

Publication Number	Title	Priority Date
CN-112778317-A	Synthetic method of [1,2,4] triazolo [1,5-a ] pyrimidine compound	20210218
CN-109096215-B	Nitrogen-rich energetic material 3-amino-3 '-nitro-amino-5, 5' -bi-1, 2, 4-triazole and preparation method thereof	20181012
JP-2020503264-A	Bicyclic dihydropyrimidinecarboxamide derivatives as Rho kinase inhibitors	20161221
KR-20190092439-A	Bicyclic dihydropyrimidine-carboxamide derivatives as RHO-kinase inhibitors	20161221
TW-201829411-A	Bicyclic dihydropyrimidine-carboxamide derivatives as Rho-kinase inhibitors	20161221

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	151
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	156.06472551
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	156.06472551
Rotatable Bond Count:	3
Topological Polar Surface Area:	93.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2