2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one

C17H16ClN3O — CID 1482006

IUPAC2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C17H16ClN3O/c1-12-3-9-16(10-4-12)21-13(2)19-20(17(21)22)11-14-5-7-15(18)8-6-14/h3-10H,11H2,1-2H3
InChIKeyPWILSZMCCGGETQ-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.35
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one

2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 1482006) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID1482006
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C17H16ClN3O/c1-12-3-9-16(10-4-12)21-13(2)19-20(17(21)22)11-14-5-7-15(18)8-6-14/h3-10H,11H2,1-2H3
InChIKeyPWILSZMCCGGETQ-UHFFFAOYSA-N
XLogP3.35
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 1482006) is 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2c(C)nn(Cc3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is PWILSZMCCGGETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12-3-9-16(10-4-12)21-13(2)19-20(17(21)22)11-14-5-7-15(18)8-6-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one?
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 313.79 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 1482006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).