2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

C26H24N4O3S — CID 2375060

IUPAC2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N4O3S/c1-17-7-6-8-18(2)24(17)27-23(31)15-34-26-29-28-25(20-9-4-3-5-10-20)30(26)14-19-11-12-21-22(13-19)33-16-32-21/h3-13H,14-16H2,1-2H3,(H,27,31)
InChIKeyWAJAMHWHDXAAQD-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.07
Rot. Bonds7

About 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide

2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 2375060) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID2375060
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C26H24N4O3S/c1-17-7-6-8-18(2)24(17)27-23(31)15-34-26-29-28-25(20-9-4-3-5-10-20)30(26)14-19-11-12-21-22(13-19)33-16-32-21/h3-13H,14-16H2,1-2H3,(H,27,31)
InChIKeyWAJAMHWHDXAAQD-UHFFFAOYSA-N
XLogP5.07
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide 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-[(4,5-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
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-[4-ethyl-5-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 1373486
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-(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-[5-(3-hydroxy-naphthalen-2-yl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide (CID 2375060) is 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is WAJAMHWHDXAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-17-7-6-8-18(2)24(17)27-23(31)15-34-26-29-28-25(20-9-4-3-5-10-20)30(26)14-19-11-12-21-22(13-19)33-16-32-21/h3-13H,14-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide?
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 472.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 2375060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).