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

C13H11F3N4O3S — CID 1278137

IUPACN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O3S/c1-20-11(13(14,15)16)18-19-12(20)24-5-10(21)17-7-2-3-8-9(4-7)23-6-22-8/h2-4H,5-6H2,1H3,(H,17,21)
InChIKeyXJTBRXIFNDOQSK-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.29
Rot. Bonds4

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

N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1278137) has the molecular formula C13H11F3N4O3S and a molecular weight of 360.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1278137
Molecular FormulaC13H11F3N4O3S
Molecular Weight360.32 g/mol
Exact Mass360.05
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F
InChIInChI=1S/C13H11F3N4O3S/c1-20-11(13(14,15)16)18-19-12(20)24-5-10(21)17-7-2-3-8-9(4-7)23-6-22-8/h2-4H,5-6H2,1H3,(H,17,21)
InChIKeyXJTBRXIFNDOQSK-UHFFFAOYSA-N
XLogP2.29
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.29
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-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1278137) is N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XJTBRXIFNDOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3S/c1-20-11(13(14,15)16)18-19-12(20)24-5-10(21)17-7-2-3-8-9(4-7)23-6-22-8/h2-4H,5-6H2,1H3,(H,17,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 360.32 g/mol, XLogP of 2.29, 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-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1278137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).