3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole

C18H16F3N3 — CID 139033812

IUPAC3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCc1cc(C)c(-n2nc(-c3ccccc3)nc2C(F)(F)F)c(C)c1
InChIInChI=1S/C18H16F3N3/c1-11-9-12(2)15(13(3)10-11)24-17(18(19,20)21)22-16(23-24)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyGQONPWRNRSHZBC-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.88
Rot. Bonds2

About 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole

3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole (PubChem CID 139033812) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
PubChem CID139033812
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCc1cc(C)c(-n2nc(-c3ccccc3)nc2C(F)(F)F)c(C)c1
InChIInChI=1S/C18H16F3N3/c1-11-9-12(2)15(13(3)10-11)24-17(18(19,20)21)22-16(23-24)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyGQONPWRNRSHZBC-UHFFFAOYSA-N
XLogP4.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Methylphenyl)-5-(3-methylphenyl)-1,2,3,4-tetraazole
CID 855892
1-[4-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455298
1H-1,2,4-Triazole, 1,3,5-triphenyl-
CID 563249
1-(2-Methyl-6-propan-2-ylphenyl)-5-phenyltetrazole
CID 872287
3-Biphenyl-4-yl-5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole
CID 4423823
3-Biphenyl-4-yl-5-methyl-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
CID 50994828
3-Biphenyl-4-yl-4-(2-ethylphenyl)-5-methyl-4H-1,2,4-triazole
CID 50994829
3-Ethyl-4-(2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 71762540
3-Ethyl-4-(3-fluoro-2-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 71762959
3-Biphenyl-4-yl-5-methyl-4-(2-propylphenyl)-4H-1,2,4-triazole
CID 50994830
4-(2-Fluorophenyl)-3-methyl-5-phenyl-4H-1,2,4-triazole
CID 50993662
1,5-Diphenyl-3-trifluoromethyl-1h-1,2,4-triazole
CID 14027596

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole (CID 139033812) is 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole is Cc1cc(C)c(-n2nc(-c3ccccc3)nc2C(F)(F)F)c(C)c1.
What is the InChIKey of 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The InChIKey is GQONPWRNRSHZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c1-11-9-12(2)15(13(3)10-11)24-17(18(19,20)21)22-16(23-24)14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole?
3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole has a molecular weight of 331.34 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 139033812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).