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

C23H16ClN3O3S — CID 2131503

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O3S/c24-17-9-6-15(7-10-17)19(28)13-31-23-26-25-22(27(23)18-4-2-1-3-5-18)16-8-11-20-21(12-16)30-14-29-20/h1-12H,13-14H2
InChIKeyDNWBUPWVAVCEKM-UHFFFAOYSA-N
MW449.92 g/mol
LogP5.29
Rot. Bonds6

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

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 2131503) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID2131503
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O3S/c24-17-9-6-15(7-10-17)19(28)13-31-23-26-25-22(27(23)18-4-2-1-3-5-18)16-8-11-20-21(12-16)30-14-29-20/h1-12H,13-14H2
InChIKeyDNWBUPWVAVCEKM-UHFFFAOYSA-N
XLogP5.29
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 2131503) is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is DNWBUPWVAVCEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c24-17-9-6-15(7-10-17)19(28)13-31-23-26-25-22(27(23)18-4-2-1-3-5-18)16-8-11-20-21(12-16)30-14-29-20/h1-12H,13-14H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 449.92 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 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]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 2131503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).