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

C12H13N3OS — CID 884141

IUPAC1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)11(16)7-17-12-13-9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyDQAGVSGTKVEBBB-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.40
Rot. Bonds4

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

1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 884141) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID884141
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)11(16)7-17-12-13-9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyDQAGVSGTKVEBBB-UHFFFAOYSA-N
XLogP2.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 570287
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
2-(5-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 656037
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
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-(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-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1-(2,5-dimethylphenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 735665

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 884141) is 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is DQAGVSGTKVEBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)11(16)7-17-12-13-9(2)14-15-12/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 247.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 884141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).