5-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole - CAS 667873-25-8

Catalog:	BB072818
Product Name:	5-Methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CAS:	667873-25-8
Synonyms:	5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole; 5-Methyl-3-trifluoromethyl-1H-[1,2,4]triazole; 3-Methyl-5-(trifluoromethyl)-1H-1,2,4-triazole; 3-Methyl-5-(trifluoromethyl)-4H-1,2,4-triazole

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
Molecular Weight:	151.08
Molecular Formula:	C4H4N3F3
Canonical SMILES:	CC1=NC(=NN1)C(F)(F)F
InChI:	InChI=1S/C4H4F3N3/c1-2-8-3(10-9-2)4(5,6)7/h1H3,(H,8,9,10)
InChI Key:	ZWXAVIBKKKTERN-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.03573163
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.03573163
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3