1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C23H17N3O3S — CID 4812976

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O3S/c27-19(17-11-12-20-21(13-17)29-15-28-20)14-30-23-25-24-22(16-7-3-1-4-8-16)26(23)18-9-5-2-6-10-18/h1-13H,14-15H2
InChIKeyKNLVXRGAYIOMEI-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.64
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 4812976) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID4812976
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17N3O3S/c27-19(17-11-12-20-21(13-17)29-15-28-20)14-30-23-25-24-22(16-7-3-1-4-8-16)26(23)18-9-5-2-6-10-18/h1-13H,14-15H2
InChIKeyKNLVXRGAYIOMEI-UHFFFAOYSA-N
XLogP4.64
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone 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

1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218934
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089602
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1278636
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1217495
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459
N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55333330
1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2549917
methyl 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3937254
N-[2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16569827
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2680813
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 4812976) is 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KNLVXRGAYIOMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c27-19(17-11-12-20-21(13-17)29-15-28-20)14-30-23-25-24-22(16-7-3-1-4-8-16)26(23)18-9-5-2-6-10-18/h1-13H,14-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 415.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 4812976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).