3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

C12H9F3N4 — CID 59532603

IUPAC3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-n1nc(C(F)(F)F)nc1C
InChIInChI=1S/C12H9F3N4/c1-7-5-9(6-16)3-4-10(7)19-8(2)17-11(18-19)12(13,14)15/h3-5H,1-2H3
InChIKeyJENDSUMDMZKAGZ-UHFFFAOYSA-N
MW266.23 g/mol
LogP2.77
Rot. Bonds1

About 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 59532603) has the molecular formula C12H9F3N4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID59532603
Molecular FormulaC12H9F3N4
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-n1nc(C(F)(F)F)nc1C
InChIInChI=1S/C12H9F3N4/c1-7-5-9(6-16)3-4-10(7)19-8(2)17-11(18-19)12(13,14)15/h3-5H,1-2H3
InChIKeyJENDSUMDMZKAGZ-UHFFFAOYSA-N
XLogP2.77
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-amino-3-methyl-1H-1,2,4-triazol-1-yl)benzonitrile
CID 53621389
3-chloro-5-methyl-4-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 63383535
1-(4-fluoro-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 63860344
3-Phenyl-1-(p-tolyl)-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033793
1-Mesityl-3-phenyl-5-(trifluoromethyl)-1h-1,2,4-triazole
CID 139033812
(3-{3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}propyl)dimethylamine
CID 50985295
(2-{3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)amine hydrochloride
CID 56712834
3,5-dicyclopropyl-1-(2,4-dimethylphenyl)-1H-1,2,4-triazole
CID 131920905
1-(4-methylphenyl)-5-(trifluoromethyl)-1H-tetrazole
CID 14663405
3-Tert-butyl-5-methyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 15171056
5-tert-butyl-N,N-diethyl-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 17958001
3-(2,6-Difluorophenyl)-5-methyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 19847774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (CID 59532603) is 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is Cc1cc(C#N)ccc1-n1nc(C(F)(F)F)nc1C.
What is the InChIKey of 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is JENDSUMDMZKAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4/c1-7-5-9(6-16)3-4-10(7)19-8(2)17-11(18-19)12(13,14)15/h3-5H,1-2H3.
What are the key properties of 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 266.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 59532603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).