1-Ethyl-5-(hydroxymethyl)-1,2,4-triazole - CAS 215868-81-8

Catalog:	BB016986
Product Name:	1-Ethyl-5-(hydroxymethyl)-1,2,4-triazole
CAS:	215868-81-8
Synonyms:	(2-ethyl-1,2,4-triazol-3-yl)methanol; (2-ethyl-1,2,4-triazol-3-yl)methanol

Technical Data

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Computed Properties

IUPAC Name:	(2-ethyl-1,2,4-triazol-3-yl)methanol
Description:	1-Ethyl-5-(hydroxymethyl)-1,2,4-triazole (CAS# 215868-81-8) is a useful research chemical.
Molecular Weight:	127.14
Molecular Formula:	C5H9N3O
Canonical SMILES:	CCN1C(=NC=N1)CO
InChI:	InChI=1S/C5H9N3O/c1-2-8-5(3-9)6-4-7-8/h4,9H,2-3H2,1H3
InChI Key:	ZQYXCGFXZPLEKX-UHFFFAOYSA-N
MDL:	MFCD09966168
LogP:	-0.20970

Publication Number	Title	Priority Date
WO-2011151651-A1	Benzodiazepine compounds useful for the treatment of hepatitis c	20100603
JP-2012531419-A	Deuterium-modified triazolopyridazine derivatives as GABA-A receptor modifiers	20090623
US-2011065711-A1	Substituted triazolo-pyridazine derivatives	20090623
US-2013317033-A1	Substituted triazolo-pyridazine derivatives	20090623
US-8501738-B2	Substituted triazolo-pyridazine derivatives	20090623

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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:	88.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.074561919
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	127.074561919
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.5