1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone

C24H23N3O2 — CID 628075

IUPAC1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C24H23N3O2/c1-17-9-11-21(12-10-17)27-24(19-7-5-4-6-8-19)26(23(25-27)18(2)28)20-13-15-22(29-3)16-14-20/h4-16,24H,1-3H3
InChIKeyPFQVEGZITIEIRH-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.93
Rot. Bonds5

About 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone

1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone (PubChem CID 628075) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone
PubChem CID628075
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone
SMILESCOc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C24H23N3O2/c1-17-9-11-21(12-10-17)27-24(19-7-5-4-6-8-19)26(23(25-27)18(2)28)20-13-15-22(29-3)16-14-20/h4-16,24H,1-3H3
InChIKeyPFQVEGZITIEIRH-UHFFFAOYSA-N
XLogP4.93
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone (CID 628075) is 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone is COc1ccc(N2C(C(C)=O)=NN(c3ccc(C)cc3)C2c2ccccc2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
The InChIKey is PFQVEGZITIEIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-17-9-11-21(12-10-17)27-24(19-7-5-4-6-8-19)26(23(25-27)18(2)28)20-13-15-22(29-3)16-14-20/h4-16,24H,1-3H3.
What are the key properties of 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone?
1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone has a molecular weight of 385.47 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenyl-3H-1,2,4-triazol-5-yl]ethanone is sourced from PubChem (CID 628075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).