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

C22H22N4O3S — CID 2081337

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC1CCCC1
InChIInChI=1S/C22H22N4O3S/c27-20(23-16-6-4-5-7-16)13-30-22-25-24-21(26(22)17-8-2-1-3-9-17)15-10-11-18-19(12-15)29-14-28-18/h1-3,8-12,16H,4-7,13-14H2,(H,23,27)
InChIKeyULQRKUBRIWPXMR-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.81
Rot. Bonds6

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

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 2081337) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID2081337
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC1CCCC1
InChIInChI=1S/C22H22N4O3S/c27-20(23-16-6-4-5-7-16)13-30-22-25-24-21(26(22)17-8-2-1-3-9-17)15-10-11-18-19(12-15)29-14-28-18/h1-3,8-12,16H,4-7,13-14H2,(H,23,27)
InChIKeyULQRKUBRIWPXMR-UHFFFAOYSA-N
XLogP3.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

SecinH3
CID 1029232
N-(1,3-benzodioxol-5-ylmethyl)-2-{[4-phenyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 661599
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(4-chlorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2482266
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1451189
2-{[5-(1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2136441
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
N-Benzo[1,3]dioxol-5-yl-2-(5-benzyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 655999
N-Benzo[1,3]dioxol-5-ylmethyl-2-[4-(4-fluoro-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1150213
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3508116
2-{[5-(2H-1,3-Benzodioxol-5-YL)-4-methyl-1,2,4-triazol-3-YL]sulfanyl}-N-methylacetamide
CID 1435263
2-[(4-allyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 1510250
N-Benzo[1,3]dioxol-5-ylmethyl-2-[1-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1H-benzoimidazol-2-ylsulfanyl]-acetamide
CID 650857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 2081337) is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC1CCCC1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is ULQRKUBRIWPXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-20(23-16-6-4-5-7-16)13-30-22-25-24-21(26(22)17-8-2-1-3-9-17)15-10-11-18-19(12-15)29-14-28-18/h1-3,8-12,16H,4-7,13-14H2,(H,23,27).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 422.51 g/mol, XLogP of 3.81, 6 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-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 2081337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).