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

C17H13N3O3S — CID 3072106

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1n[nH]c(-c2ccc3c(c2)OCO3)n1)c1ccccc1
InChIInChI=1S/C17H13N3O3S/c21-13(11-4-2-1-3-5-11)9-24-17-18-16(19-20-17)12-6-7-14-15(8-12)23-10-22-14/h1-8H,9-10H2,(H,18,19,20)
InChIKeyKMAYUWKUDSJVAY-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.18
Rot. Bonds5

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

2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 3072106) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID3072106
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESO=C(CSc1n[nH]c(-c2ccc3c(c2)OCO3)n1)c1ccccc1
InChIInChI=1S/C17H13N3O3S/c21-13(11-4-2-1-3-5-11)9-24-17-18-16(19-20-17)12-6-7-14-15(8-12)23-10-22-14/h1-8H,9-10H2,(H,18,19,20)
InChIKeyKMAYUWKUDSJVAY-UHFFFAOYSA-N
XLogP3.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 3072106) is 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is O=C(CSc1n[nH]c(-c2ccc3c(c2)OCO3)n1)c1ccccc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is KMAYUWKUDSJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-13(11-4-2-1-3-5-11)9-24-17-18-16(19-20-17)12-6-7-14-15(8-12)23-10-22-14/h1-8H,9-10H2,(H,18,19,20).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 339.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 3072106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).