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

C11H11N5O3S — CID 859362

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N5O3S/c12-16-5-13-15-11(16)20-4-10(17)14-7-1-2-8-9(3-7)19-6-18-8/h1-3,5H,4,6,12H2,(H,14,17)
InChIKeySWRCCVYGQQJNTO-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.45
Rot. Bonds4

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

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 859362) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID859362
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H11N5O3S/c12-16-5-13-15-11(16)20-4-10(17)14-7-1-2-8-9(3-7)19-6-18-8/h1-3,5H,4,6,12H2,(H,14,17)
InChIKeySWRCCVYGQQJNTO-UHFFFAOYSA-N
XLogP0.45
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 16303108
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1259970
N-Benzo[1,3]dioxol-5-yl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647456
2-(4-Amino-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(3-ethoxy-phenyl)-acetamide
CID 653782
N-Benzo[1,3]dioxol-5-yl-2-(1-butyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655678
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
N-1,3-benzodioxol-5-yl-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 1283156
N-Benzo[1,3]dioxol-5-yl-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452350

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 859362) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is SWRCCVYGQQJNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c12-16-5-13-15-11(16)20-4-10(17)14-7-1-2-8-9(3-7)19-6-18-8/h1-3,5H,4,6,12H2,(H,14,17).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 293.31 g/mol, XLogP of 0.45, 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-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 859362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).