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

C12H12ClN3O3S — CID 71981280

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnnc2S(C)=O)cc1Cl
InChIInChI=1S/C12H12ClN3O3S/c1-19-11-4-3-8(5-9(11)13)10(17)6-16-7-14-15-12(16)20(2)18/h3-5,7H,6H2,1-2H3
InChIKeyUMIFCRHBRIOAAE-UHFFFAOYSA-N
MW313.77 g/mol
LogP1.56
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone (PubChem CID 71981280) has the molecular formula C12H12ClN3O3S and a molecular weight of 313.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
PubChem CID71981280
Molecular FormulaC12H12ClN3O3S
Molecular Weight313.77 g/mol
Exact Mass313.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
SMILESCOc1ccc(C(=O)Cn2cnnc2S(C)=O)cc1Cl
InChIInChI=1S/C12H12ClN3O3S/c1-19-11-4-3-8(5-9(11)13)10(17)6-16-7-14-15-12(16)20(2)18/h3-5,7H,6H2,1-2H3
InChIKeyUMIFCRHBRIOAAE-UHFFFAOYSA-N
XLogP1.56
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.77
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-Methylsulfinyl-1,2,4-triazol-4-yl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 71981273
1-[4-(Difluoromethoxy)phenyl]-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone
CID 71981278
1-[4-(difluoromethoxy)phenyl]-2-[3-[(R)-methylsulfinyl]-1,2,4-triazol-4-yl]ethanone
CID 97588670
1-[4-(difluoromethoxy)phenyl]-2-[3-[(S)-methylsulfinyl]-1,2,4-triazol-4-yl]ethanone
CID 97588672
1-[3-Chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90169404
1-(3-Chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7486890
1-(3-Chloro-4-methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7489481
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 7489496
1-(3-Chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7491090
1-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 7628413
1-(3-Chloro-4-methoxyphenyl)-2-[[4-(2-thiophen-2-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24579535
1-(3-Chloro-4-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24587246

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone (CID 71981280) is 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone is COc1ccc(C(=O)Cn2cnnc2S(C)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
The InChIKey is UMIFCRHBRIOAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3S/c1-19-11-4-3-8(5-9(11)13)10(17)6-16-7-14-15-12(16)20(2)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone?
1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone has a molecular weight of 313.77 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(3-methylsulfinyl-1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 71981280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).