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

C13H14N4O3S — CID 1435263

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C13H14N4O3S/c1-14-11(18)6-21-13-16-15-12(17(13)2)8-3-4-9-10(5-8)20-7-19-9/h3-5H,6-7H2,1-2H3,(H,14,18)
InChIKeyFIFWRSLHFRBMSV-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.05
Rot. Bonds4

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

2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 1435263) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID1435263
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C13H14N4O3S/c1-14-11(18)6-21-13-16-15-12(17(13)2)8-3-4-9-10(5-8)20-7-19-9/h3-5H,6-7H2,1-2H3,(H,14,18)
InChIKeyFIFWRSLHFRBMSV-UHFFFAOYSA-N
XLogP1.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 1435263) is 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1C.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is FIFWRSLHFRBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-14-11(18)6-21-13-16-15-12(17(13)2)8-3-4-9-10(5-8)20-7-19-9/h3-5H,6-7H2,1-2H3,(H,14,18).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 306.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 1435263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).