2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one

C14H10ClN3O — CID 851776

IUPAC2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C14H10ClN3O/c15-11-6-8-12(9-7-11)18-13(16-14(19)17-18)10-4-2-1-3-5-10/h1-9H,(H,17,19)
InChIKeyLKQXIPZJAVFHSO-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.88
Rot. Bonds2

About 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one

2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 851776) has the molecular formula C14H10ClN3O and a molecular weight of 271.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one
PubChem CID851776
Molecular FormulaC14H10ClN3O
Molecular Weight271.71 g/mol
Exact Mass271.05
IUPAC Name2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C14H10ClN3O/c15-11-6-8-12(9-7-11)18-13(16-14(19)17-18)10-4-2-1-3-5-10/h1-9H,(H,17,19)
InChIKeyLKQXIPZJAVFHSO-UHFFFAOYSA-N
XLogP2.88
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one (CID 851776) is 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one is O=c1nc(-c2ccccc2)n(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is LKQXIPZJAVFHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O/c15-11-6-8-12(9-7-11)18-13(16-14(19)17-18)10-4-2-1-3-5-10/h1-9H,(H,17,19).
What are the key properties of 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one?
2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 271.71 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 851776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).