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

C12H12N4O3S — CID 2063652

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N4O3S/c1-16-6-13-15-12(16)20-5-11(17)14-8-2-3-9-10(4-8)19-7-18-9/h2-4,6H,5,7H2,1H3,(H,14,17)
InChIKeyDGPUHUVAEUAMRQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.27
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2063652) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2063652
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N4O3S/c1-16-6-13-15-12(16)20-5-11(17)14-8-2-3-9-10(4-8)19-7-18-9/h2-4,6H,5,7H2,1H3,(H,14,17)
InChIKeyDGPUHUVAEUAMRQ-UHFFFAOYSA-N
XLogP1.27
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2063652) is N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DGPUHUVAEUAMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-16-6-13-15-12(16)20-5-11(17)14-8-2-3-9-10(4-8)19-7-18-9/h2-4,6H,5,7H2,1H3,(H,14,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 292.32 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2063652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).