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

C12H12ClN3O — CID 107062652

IUPAC1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1cc(C(=O)Cc2cn(C)nn2)ccc1Cl
InChIInChI=1S/C12H12ClN3O/c1-8-5-9(3-4-11(8)13)12(17)6-10-7-16(2)15-14-10/h3-5,7H,6H2,1-2H3
InChIKeyNVNXUISDVRNUHS-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.20
Rot. Bonds3

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

1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107062652) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107062652
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCc1cc(C(=O)Cc2cn(C)nn2)ccc1Cl
InChIInChI=1S/C12H12ClN3O/c1-8-5-9(3-4-11(8)13)12(17)6-10-7-16(2)15-14-10/h3-5,7H,6H2,1-2H3
InChIKeyNVNXUISDVRNUHS-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

2-(1-methyltriazol-4-yl)-1-phenylethanone
CID 107046867
1-(6-bromonaphthalen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063142
1-(3-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107101924
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107944900
1-(4-chloro-3-methylphenyl)-2-(2-chloropyrimidin-4-yl)ethanone
CID 58377221
1-(4-chloro-3-methylphenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 115784448
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130
1-[4-(difluoromethoxy)phenyl]-2-(1-methyltriazol-4-yl)ethanone
CID 107062635
1-(2-amino-4-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107047091
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone (CID 107062652) is 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone is Cc1cc(C(=O)Cc2cn(C)nn2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is NVNXUISDVRNUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-5-9(3-4-11(8)13)12(17)6-10-7-16(2)15-14-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone?
1-(4-chloro-3-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-(4-chloro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107062652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).