3-Methoxy-4H-1,2,4-triazole - CAS 7411-17-8

Catalog:	BB060271
Product Name:	3-Methoxy-4H-1,2,4-triazole
CAS:	7411-17-8
Synonyms:	5-Methoxy-1H-1,2,4-triazole; 3-Methoxy-1,2,4-triazole; 3-Methoxy-s-triazole

Technical Data

Computed Properties

IUPAC Name:	5-methoxy-1H-1,2,4-triazole
Description:	3-Methoxy-4H-1,2,4-triazole is a useful research chemical for organic synthesis and other chemical processes.
Molecular Weight:	99.09
Molecular Formula:	C3H5N3O
Canonical SMILES:	COC1=NC=NN1
InChI:	InChI=1S/C3H5N3O/c1-7-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
InChI Key:	RTJOGNNUZQKPOE-UHFFFAOYSA-N
References:	Witanowski, M., et al. Bull. Pol. Acad. Sci. Chem., 35, 305 (1987); Freiberg, W., et al. Tetrahedron Lett., 22, 2109 (1967).

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Complexity:	58.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.043261792
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	99.043261792
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3