4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole

C17H14F3N3O — CID 11702728

IUPAC4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(-c2ccccc2OC(F)(F)F)n1C
InChIInChI=1S/C17H14F3N3O/c1-11-7-3-4-8-12(11)15-21-22-16(23(15)2)13-9-5-6-10-14(13)24-17(18,19)20/h3-10H,1-2H3
InChIKeyBQCSQMTYTKDYHB-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.36
Rot. Bonds3

About 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole

4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole (PubChem CID 11702728) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
PubChem CID11702728
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole
SMILESCc1ccccc1-c1nnc(-c2ccccc2OC(F)(F)F)n1C
InChIInChI=1S/C17H14F3N3O/c1-11-7-3-4-8-12(11)15-21-22-16(23(15)2)13-9-5-6-10-14(13)24-17(18,19)20/h3-10H,1-2H3
InChIKeyBQCSQMTYTKDYHB-UHFFFAOYSA-N
XLogP4.36
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole (CID 11702728) is 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole is Cc1ccccc1-c1nnc(-c2ccccc2OC(F)(F)F)n1C.
What is the InChIKey of 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
The InChIKey is BQCSQMTYTKDYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-11-7-3-4-8-12(11)15-21-22-16(23(15)2)13-9-5-6-10-14(13)24-17(18,19)20/h3-10H,1-2H3.
What are the key properties of 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole?
4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole has a molecular weight of 333.31 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylphenyl)-5-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 11702728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).