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

C20H14ClN3O — CID 12588314

IUPAC5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccccc2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C20H14ClN3O/c21-16-13-11-15(12-14-16)19-22-24(18-9-5-2-6-10-18)20(25)23(19)17-7-3-1-4-8-17/h1-14H
InChIKeyWXQIZDHPQKVBDN-UHFFFAOYSA-N
MW347.81 g/mol
LogP4.34
Rot. Bonds3

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

5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one (PubChem CID 12588314) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one
PubChem CID12588314
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC Name5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one
SMILESO=c1n(-c2ccccc2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1
InChIInChI=1S/C20H14ClN3O/c21-16-13-11-15(12-14-16)19-22-24(18-9-5-2-6-10-18)20(25)23(19)17-7-3-1-4-8-17/h1-14H
InChIKeyWXQIZDHPQKVBDN-UHFFFAOYSA-N
XLogP4.34
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one (CID 12588314) is 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one is O=c1n(-c2ccccc2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1.
What is the InChIKey of 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one?
The InChIKey is WXQIZDHPQKVBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-16-13-11-15(12-14-16)19-22-24(18-9-5-2-6-10-18)20(25)23(19)17-7-3-1-4-8-17/h1-14H.
What are the key properties of 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one has a molecular weight of 347.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,4-diphenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 12588314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).