1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone

C17H15N3O — CID 58580493

IUPAC1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H15N3O/c21-17(11-20-13-18-12-19-20)16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKeyALPDPWXPKWUMDD-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.75
Rot. Bonds5

About 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone

1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 58580493) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID58580493
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H15N3O/c21-17(11-20-13-18-12-19-20)16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKeyALPDPWXPKWUMDD-UHFFFAOYSA-N
XLogP2.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 58580493) is 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is ALPDPWXPKWUMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c21-17(11-20-13-18-12-19-20)16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2.
What are the key properties of 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 277.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 58580493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).