2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone

C13H15N3OS — CID 2084314

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2ncn[nH]2)cc1C
InChIInChI=1S/C13H15N3OS/c1-8-4-10(3)11(5-9(8)2)12(17)6-18-13-14-7-15-16-13/h4-5,7H,6H2,1-3H3,(H,14,15,16)
InChIKeyAQGXERCONVHOHO-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.70
Rot. Bonds4

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2084314) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2084314
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2ncn[nH]2)cc1C
InChIInChI=1S/C13H15N3OS/c1-8-4-10(3)11(5-9(8)2)12(17)6-18-13-14-7-15-16-13/h4-5,7H,6H2,1-3H3,(H,14,15,16)
InChIKeyAQGXERCONVHOHO-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

Analyze 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxy-3-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 735700
1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
1-(4-bromophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 603206
1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 40550336
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
methyl 4-[2,5-dimethyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]pyrrol-1-yl]butanoate
CID 8706849
1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245
3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]chromen-2-one
CID 9457523
ethyl 2,5-dimethyl-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]-1H-pyrrole-3-carboxylate
CID 7784929
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336
N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidamide
CID 71393351
N-(4-iodo-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2347051

Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone (CID 2084314) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2ncn[nH]2)cc1C.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is AQGXERCONVHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-4-10(3)11(5-9(8)2)12(17)6-18-13-14-7-15-16-13/h4-5,7H,6H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)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 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2084314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).