2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one

C16H14ClN3O — CID 3772206

IUPAC2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O/c1-12-18-19(11-13-6-3-2-4-7-13)16(21)20(12)15-9-5-8-14(17)10-15/h2-10H,11H2,1H3
InChIKeyVCHGCLYPKIIGFG-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.04
Rot. Bonds3

About 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one

2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3772206) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3772206
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O/c1-12-18-19(11-13-6-3-2-4-7-13)16(21)20(12)15-9-5-8-14(17)10-15/h2-10H,11H2,1H3
InChIKeyVCHGCLYPKIIGFG-UHFFFAOYSA-N
XLogP3.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 3772206) is 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(Cc2ccccc2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is VCHGCLYPKIIGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-12-18-19(11-13-6-3-2-4-7-13)16(21)20(12)15-9-5-8-14(17)10-15/h2-10H,11H2,1H3.
What are the key properties of 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one?
2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 299.76 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3772206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).