1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone

C16H12ClN3O — CID 114689684

IUPAC1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnnn2-c2ccccc2)cc1Cl
InChIInChI=1S/C16H12ClN3O/c1-11(21)14-8-7-12(9-15(14)17)16-10-18-19-20(16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyQKZXDXGZQLZAGU-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.79
Rot. Bonds3

About 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone

1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone (PubChem CID 114689684) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone
PubChem CID114689684
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cnnn2-c2ccccc2)cc1Cl
InChIInChI=1S/C16H12ClN3O/c1-11(21)14-8-7-12(9-15(14)17)16-10-18-19-20(16)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyQKZXDXGZQLZAGU-UHFFFAOYSA-N
XLogP3.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(3-phenyltriazol-4-yl)benzoic acid
CID 107989897
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 106865176
2-methyl-4-(3-phenyltriazol-4-yl)aniline
CID 114689600
4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline
CID 82222250
4-chloro-3-(3-phenyltriazol-4-yl)benzoic acid
CID 107989896
3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
CID 114689478
4-(3-phenyltriazol-4-yl)aniline
CID 53485501
4-[5-(4-chlorophenyl)triazol-1-yl]-N-phenylbenzamide
CID 16652373
3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
CID 82221979
1-(2-chloro-4-quinolin-2-ylphenyl)ethanone
CID 116645015
1-[2-chloro-4-(4-propan-2-ylphenyl)phenyl]ethanone
CID 82771006
3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
CID 82222575

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone (CID 114689684) is 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cnnn2-c2ccccc2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone?
The InChIKey is QKZXDXGZQLZAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-11(21)14-8-7-12(9-15(14)17)16-10-18-19-20(16)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone?
1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone has a molecular weight of 297.75 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 114689684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).