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

C12H12ClN3O — CID 107101924

IUPAC1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1c(Cl)cccc1C(=O)Cc1cn(C)nn1
InChIInChI=1S/C12H12ClN3O/c1-8-10(4-3-5-11(8)13)12(17)6-9-7-16(2)15-14-9/h3-5,7H,6H2,1-2H3
InChIKeyCSDMVKOZEPZNTF-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.20
Rot. Bonds3

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

1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107101924) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107101924
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1c(Cl)cccc1C(=O)Cc1cn(C)nn1
InChIInChI=1S/C12H12ClN3O/c1-8-10(4-3-5-11(8)13)12(17)6-9-7-16(2)15-14-9/h3-5,7H,6H2,1-2H3
InChIKeyCSDMVKOZEPZNTF-UHFFFAOYSA-N
XLogP2.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062652
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062740
1-(2,5-dimethylfuran-3-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062798
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047379
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
1-(3-chloro-2-methylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 107101754
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107047310
1-(2,3-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793097
1-(2,6-dichlorophenyl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107047739
1-(4-methylthiadiazol-5-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062722

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone (CID 107101924) is 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone is Cc1c(Cl)cccc1C(=O)Cc1cn(C)nn1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is CSDMVKOZEPZNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-10(4-3-5-11(8)13)12(17)6-9-7-16(2)15-14-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 249.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107101924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).