3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C22H16F3N3 — CID 50994828

IUPAC3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3/c1-15-26-27-21(28(15)20-10-6-5-9-19(20)22(23,24)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyPBZZVMAQTLBVFE-UHFFFAOYSA-N
MW379.39 g/mol
LogP5.93
Rot. Bonds3

About 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 50994828) has the molecular formula C22H16F3N3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID50994828
Molecular FormulaC22H16F3N3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H16F3N3/c1-15-26-27-21(28(15)20-10-6-5-9-19(20)22(23,24)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyPBZZVMAQTLBVFE-UHFFFAOYSA-N
XLogP5.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 50994828) is 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is PBZZVMAQTLBVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3/c1-15-26-27-21(28(15)20-10-6-5-9-19(20)22(23,24)25)18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 379.39 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-phenylphenyl)-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 50994828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).