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

C18H15N3O3S — CID 3072108

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-2-4-12(5-3-11)14(22)9-25-18-19-17(20-21-18)13-6-7-15-16(8-13)24-10-23-15/h2-8H,9-10H2,1H3,(H,19,20,21)
InChIKeyDHWFSHGCLRANSA-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.48
Rot. Bonds5

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

2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 3072108) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID3072108
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C18H15N3O3S/c1-11-2-4-12(5-3-11)14(22)9-25-18-19-17(20-21-18)13-6-7-15-16(8-13)24-10-23-15/h2-8H,9-10H2,1H3,(H,19,20,21)
InChIKeyDHWFSHGCLRANSA-UHFFFAOYSA-N
XLogP3.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.48
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-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 3072108) is 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSc2n[nH]c(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is DHWFSHGCLRANSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11-2-4-12(5-3-11)14(22)9-25-18-19-17(20-21-18)13-6-7-15-16(8-13)24-10-23-15/h2-8H,9-10H2,1H3,(H,19,20,21).
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 353.40 g/mol, XLogP of 3.48, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 3072108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).