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

C17H15N3O2 — CID 155521216

IUPAC1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1cccc(-c2nc(-c3ccccc3)n(C(C)=O)n2)c1
InChIInChI=1S/C17H15N3O2/c1-12(21)20-17(13-7-4-3-5-8-13)18-16(19-20)14-9-6-10-15(11-14)22-2/h3-11H,1-2H3
InChIKeyHTDDITGWSPFJKW-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.28
Rot. Bonds3

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

1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone (PubChem CID 155521216) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone
PubChem CID155521216
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone
SMILESCOc1cccc(-c2nc(-c3ccccc3)n(C(C)=O)n2)c1
InChIInChI=1S/C17H15N3O2/c1-12(21)20-17(13-7-4-3-5-8-13)18-16(19-20)14-9-6-10-15(11-14)22-2/h3-11H,1-2H3
InChIKeyHTDDITGWSPFJKW-UHFFFAOYSA-N
XLogP3.28
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone (CID 155521216) is 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone is COc1cccc(-c2nc(-c3ccccc3)n(C(C)=O)n2)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone?
The InChIKey is HTDDITGWSPFJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12(21)20-17(13-7-4-3-5-8-13)18-16(19-20)14-9-6-10-15(11-14)22-2/h3-11H,1-2H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone?
1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone has a molecular weight of 293.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 155521216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).