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

C15H13N3O2 — CID 135447906

IUPAC5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C15H13N3O2/c1-20-13-9-7-11(8-10-13)14-16-15(19)18(17-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,19)
InChIKeyCIZPCQIBSCUNTD-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.24
Rot. Bonds3

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

5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one (PubChem CID 135447906) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one
PubChem CID135447906
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C15H13N3O2/c1-20-13-9-7-11(8-10-13)14-16-15(19)18(17-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,19)
InChIKeyCIZPCQIBSCUNTD-UHFFFAOYSA-N
XLogP2.24
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one (CID 135447906) is 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one is COc1ccc(-c2nn(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one?
The InChIKey is CIZPCQIBSCUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-13-9-7-11(8-10-13)14-16-15(19)18(17-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,16,17,19).
What are the key properties of 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one?
5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one has a molecular weight of 267.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135447906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).