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

C12H12ClN3O2S — CID 7491090

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nncn2C)cc1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-16-7-14-15-12(16)19-6-10(17)8-3-4-11(18-2)9(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyQYKOOVCDDCOWSG-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.45
Rot. Bonds5

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

1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7491090) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7491090
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nncn2C)cc1Cl
InChIInChI=1S/C12H12ClN3O2S/c1-16-7-14-15-12(16)19-6-10(17)8-3-4-11(18-2)9(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyQYKOOVCDDCOWSG-UHFFFAOYSA-N
XLogP2.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7491090) is 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nncn2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QYKOOVCDDCOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-16-7-14-15-12(16)19-6-10(17)8-3-4-11(18-2)9(13)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 297.77 g/mol, XLogP of 2.45, 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-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7491090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).