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

C20H17N3O3S — CID 660574

IUPAC2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O3S/c1-2-10-23-19(15-8-9-17-18(11-15)26-13-25-17)21-22-20(23)27-12-16(24)14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2
InChIKeyIGGMMXQRIWVOQA-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.83
Rot. Bonds7

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

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 660574) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID660574
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C20H17N3O3S/c1-2-10-23-19(15-8-9-17-18(11-15)26-13-25-17)21-22-20(23)27-12-16(24)14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2
InChIKeyIGGMMXQRIWVOQA-UHFFFAOYSA-N
XLogP3.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 660574) is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is IGGMMXQRIWVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-10-23-19(15-8-9-17-18(11-15)26-13-25-17)21-22-20(23)27-12-16(24)14-6-4-3-5-7-14/h2-9,11H,1,10,12-13H2.
What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 379.44 g/mol, XLogP of 3.83, 7 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).