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

C12H11N3O3S — CID 2274803

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3S/c1-15-6-13-14-12(15)19-5-9(16)8-2-3-10-11(4-8)18-7-17-10/h2-4,6H,5,7H2,1H3
InChIKeyUFOVFQCRKXZXDA-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.52
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2274803) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2274803
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3S/c1-15-6-13-14-12(15)19-5-9(16)8-2-3-10-11(4-8)18-7-17-10/h2-4,6H,5,7H2,1H3
InChIKeyUFOVFQCRKXZXDA-UHFFFAOYSA-N
XLogP1.52
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 585545
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 2343342
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2962925
1-(1,3-Benzodioxol-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16274695
1-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 973141
1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
CID 2402666
Cathepsin X inhibitor Z9
CID 4819173
5,6-dimethoxy-2-((1-methyl-1H-tetrazol-5-yl)thio)-2,3-dihydro-1H-inden-1-one
CID 42654459
5,6-dimethoxy-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)-2,3-dihydro-1H-inden-1-one
CID 42656115
1-(1,3-Benzodioxol-5-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162645176

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2274803) is 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is UFOVFQCRKXZXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-15-6-13-14-12(15)19-5-9(16)8-2-3-10-11(4-8)18-7-17-10/h2-4,6H,5,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 277.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2274803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).