1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C13H15N3OS — CID 735663

IUPAC1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(C)c(C)c2)n[nH]1
InChIInChI=1S/C13H15N3OS/c1-8-4-5-11(6-9(8)2)12(17)7-18-13-14-10(3)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyKDAMDJSWTHTSHE-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.70
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 735663) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID735663
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nc(SCC(=O)c2ccc(C)c(C)c2)n[nH]1
InChIInChI=1S/C13H15N3OS/c1-8-4-5-11(6-9(8)2)12(17)7-18-13-14-10(3)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16)
InChIKeyKDAMDJSWTHTSHE-UHFFFAOYSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 656037
1-(4-fluorophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 715305
1-(2,4-dimethylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735664
1-(2,5-dimethylphenyl)-2-((5-ethyl-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 735674
1-(3,4-Dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 855097
1-(4-methylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 884141
1-(2,5-dimethylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2096720
1-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2905654
2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 4223083
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
1-(2,5-dimethylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735665
1-(3,4-dimethylphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735672

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 735663) is 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nc(SCC(=O)c2ccc(C)c(C)c2)n[nH]1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KDAMDJSWTHTSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-4-5-11(6-9(8)2)12(17)7-18-13-14-10(3)15-16-13/h4-6H,7H2,1-3H3,(H,14,15,16).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 261.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 735663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).