1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C12H12ClN3O2 — CID 114979928

IUPAC1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCOc1cc(Cl)ccc1C(=O)Cc1ncnn1C
InChIInChI=1S/C12H12ClN3O2/c1-16-12(14-7-15-16)6-10(17)9-4-3-8(13)5-11(9)18-2/h3-5,7H,6H2,1-2H3
InChIKeyALECUVGNVBWPLO-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.90
Rot. Bonds4

About 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114979928) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID114979928
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCOc1cc(Cl)ccc1C(=O)Cc1ncnn1C
InChIInChI=1S/C12H12ClN3O2/c1-16-12(14-7-15-16)6-10(17)9-4-3-8(13)5-11(9)18-2/h3-5,7H,6H2,1-2H3
InChIKeyALECUVGNVBWPLO-UHFFFAOYSA-N
XLogP1.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114980090
1-(4-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)ethanone
CID 63526993
1-(4-chloro-2-methoxyphenyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047688
1-(4-chloro-2-methoxyphenyl)propan-1-one
CID 19901195
1-(4-bromo-2-methoxyphenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779259
1-(4-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)ethanone
CID 55225078
1-(4-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 63527693
methyl 3-(4-chloro-2-methoxyphenyl)-3-oxopropanoate
CID 70925530
1-(4-chloro-2-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968366
1-(2,4-dichlorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981292
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 114979866
1-(4-amino-3-chlorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116581918

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 114979928) is 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is COc1cc(Cl)ccc1C(=O)Cc1ncnn1C.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is ALECUVGNVBWPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-16-12(14-7-15-16)6-10(17)9-4-3-8(13)5-11(9)18-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 265.70 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxyphenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114979928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).