4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C17H14F3N3O — CID 54513284

IUPAC4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C17H14F3N3O/c1-12-2-8-15(9-3-12)22-11-21-23(16(22)24)10-13-4-6-14(7-5-13)17(18,19)20/h2-9,11H,10H2,1H3
InChIKeyYKQMZRPRSRRKRX-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.41
Rot. Bonds3

About 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 54513284) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID54513284
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCc1ccc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C17H14F3N3O/c1-12-2-8-15(9-3-12)22-11-21-23(16(22)24)10-13-4-6-14(7-5-13)17(18,19)20/h2-9,11H,10H2,1H3
InChIKeyYKQMZRPRSRRKRX-UHFFFAOYSA-N
XLogP3.41
TPSA39.82 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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 54513284) is 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cc1ccc(-n2cnn(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is YKQMZRPRSRRKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-12-2-8-15(9-3-12)22-11-21-23(16(22)24)10-13-4-6-14(7-5-13)17(18,19)20/h2-9,11H,10H2,1H3.
What are the key properties of 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 333.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 54513284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).