1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H14ClN3O2S — CID 7486890

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C)n2C)cc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-8-15-16-13(17(8)2)20-7-11(18)9-4-5-12(19-3)10(14)6-9/h4-6H,7H2,1-3H3
InChIKeyPWJKBIAHUBAYES-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.76
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7486890) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7486890
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(C)n2C)cc1Cl
InChIInChI=1S/C13H14ClN3O2S/c1-8-15-16-13(17(8)2)20-7-11(18)9-4-5-12(19-3)10(14)6-9/h4-6H,7H2,1-3H3
InChIKeyPWJKBIAHUBAYES-UHFFFAOYSA-N
XLogP2.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.76
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7486890) is 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(C)n2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PWJKBIAHUBAYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-8-15-16-13(17(8)2)20-7-11(18)9-4-5-12(19-3)10(14)6-9/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 311.79 g/mol, XLogP of 2.76, 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7486890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).