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

C23H17N3O3S — CID 1367532

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N3O3S/c27-19(16-7-3-1-4-8-16)14-30-23-25-24-22(26(23)18-9-5-2-6-10-18)17-11-12-20-21(13-17)29-15-28-20/h1-13H,14-15H2
InChIKeyXZTIPEJXNTWQCR-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.64
Rot. Bonds6

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

2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1367532) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1367532
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17N3O3S/c27-19(16-7-3-1-4-8-16)14-30-23-25-24-22(26(23)18-9-5-2-6-10-18)17-11-12-20-21(13-17)29-15-28-20/h1-13H,14-15H2
InChIKeyXZTIPEJXNTWQCR-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

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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-phenylethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1367532) is 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is XZTIPEJXNTWQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c27-19(16-7-3-1-4-8-16)14-30-23-25-24-22(26(23)18-9-5-2-6-10-18)17-11-12-20-21(13-17)29-15-28-20/h1-13H,14-15H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone 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 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1367532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).