3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

C16H12F3N3 — CID 118614458

IUPAC3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H12F3N3/c1-11-2-4-12(5-3-11)15-20-10-22(21-15)14-8-6-13(7-9-14)16(17,18)19/h2-10H,1H3
InChIKeyLQRZMZYGCBNEGT-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.26
Rot. Bonds2

About 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 118614458) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID118614458
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC Name3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C16H12F3N3/c1-11-2-4-12(5-3-11)15-20-10-22(21-15)14-8-6-13(7-9-14)16(17,18)19/h2-10H,1H3
InChIKeyLQRZMZYGCBNEGT-UHFFFAOYSA-N
XLogP4.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]-1,2,4-triazole
CID 86633385
4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 89373120
ethane;N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]hydroxylamine
CID 144985108
3-methyl-5-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridin-2-amine
CID 155581353
2-fluoro-4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]aniline
CID 155581293
4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 118590168
4-(4-methylphenyl)-N-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 118590131
3-(4-tert-butylphenyl)-1-(4-phenylphenyl)-1,2,4-triazole
CID 141231494
3-[4-(2-azidoethenyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 150257665
2-propan-2-yl-N-[(Z)-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]aniline
CID 157465478
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
2-methyl-4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]aniline
CID 178019277

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 118614458) is 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is LQRZMZYGCBNEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c1-11-2-4-12(5-3-11)15-20-10-22(21-15)14-8-6-13(7-9-14)16(17,18)19/h2-10H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 303.29 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 118614458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).