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

C11H9F2N5O3S — CID 7977646

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2N5O3S/c12-11(13)20-7-2-1-6(3-8(7)21-11)16-9(19)4-22-10-17-15-5-18(10)14/h1-3,5H,4,14H2,(H,16,19)
InChIKeyQGJQZCIHXCZLEU-UHFFFAOYSA-N
MW329.29 g/mol
LogP1.04
Rot. Bonds4

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 7977646) has the molecular formula C11H9F2N5O3S and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
PubChem CID7977646
Molecular FormulaC11H9F2N5O3S
Molecular Weight329.29 g/mol
Exact Mass329.04
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C11H9F2N5O3S/c12-11(13)20-7-2-1-6(3-8(7)21-11)16-9(19)4-22-10-17-15-5-18(10)14/h1-3,5H,4,14H2,(H,16,19)
InChIKeyQGJQZCIHXCZLEU-UHFFFAOYSA-N
XLogP1.04
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[5-[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2425975
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 7876318
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2529885
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 27136128
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7660555
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402808
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16511803
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4676159
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 3615855
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9143679

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide (CID 7977646) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is QGJQZCIHXCZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N5O3S/c12-11(13)20-7-2-1-6(3-8(7)21-11)16-9(19)4-22-10-17-15-5-18(10)14/h1-3,5H,4,14H2,(H,16,19).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 329.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 7977646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).