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

C25H20N4O4S — CID 46234981

IUPACN-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESCC(=O)c1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1
InChIInChI=1S/C25H20N4O4S/c1-16(30)24-27-25(17-7-12-21-22(13-17)33-15-32-21)29(28-24)19-10-8-18(9-11-19)26-23(31)14-34-20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,26,31)
InChIKeyCJMGOHNOEIDTAM-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.60
Rot. Bonds7

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

N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide (PubChem CID 46234981) has the molecular formula C25H20N4O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
PubChem CID46234981
Molecular FormulaC25H20N4O4S
Molecular Weight472.53 g/mol
Exact Mass472.12
IUPAC NameN-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESCC(=O)c1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1
InChIInChI=1S/C25H20N4O4S/c1-16(30)24-27-25(17-7-12-21-22(13-17)33-15-32-21)29(28-24)19-10-8-18(9-11-19)26-23(31)14-34-20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,26,31)
InChIKeyCJMGOHNOEIDTAM-UHFFFAOYSA-N
XLogP4.60
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide (CID 46234981) is N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide is CC(=O)c1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1.
What is the InChIKey of N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The InChIKey is CJMGOHNOEIDTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4S/c1-16(30)24-27-25(17-7-12-21-22(13-17)33-15-32-21)29(28-24)19-10-8-18(9-11-19)26-23(31)14-34-20-5-3-2-4-6-20/h2-13H,14-15H2,1H3,(H,26,31).
What are the key properties of N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide has a molecular weight of 472.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-acetyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 46234981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).