1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone

C12H12ClN3O — CID 43671078

IUPAC1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2cccc(Cl)c2C)c1C
InChIInChI=1S/C12H12ClN3O/c1-7-10(13)5-4-6-11(7)16-8(2)12(9(3)17)14-15-16/h4-6H,1-3H3
InChIKeyIADZJZYRBBYIPP-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.74
Rot. Bonds2

About 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone

1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 43671078) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID43671078
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2cccc(Cl)c2C)c1C
InChIInChI=1S/C12H12ClN3O/c1-7-10(13)5-4-6-11(7)16-8(2)12(9(3)17)14-15-16/h4-6H,1-3H3
InChIKeyIADZJZYRBBYIPP-UHFFFAOYSA-N
XLogP2.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanone
CID 540378
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
5-amino-1-(3-chloro-2-methylphenyl)triazole-4-carboxylic acid
CID 82298279
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
1-[1-(2-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanone
CID 43671079
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 43142139
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 94940605
[1-(3-fluoro-2-methylphenyl)-5-methyltriazol-4-yl]-piperidin-1-ylmethanone
CID 53333518

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone (CID 43671078) is 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2cccc(Cl)c2C)c1C.
What is the InChIKey of 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is IADZJZYRBBYIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-7-10(13)5-4-6-11(7)16-8(2)12(9(3)17)14-15-16/h4-6H,1-3H3.
What are the key properties of 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone?
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 43671078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).