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

C21H17N3O2S — CID 1262149

IUPAC2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C21H17N3O2S/c1-2-12-24-20(19-13-16-10-6-7-11-18(16)26-19)22-23-21(24)27-14-17(25)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2
InChIKeySDJJTTZLKBYYDT-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.85
Rot. Bonds7

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

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 1262149) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID1262149
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESC=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C21H17N3O2S/c1-2-12-24-20(19-13-16-10-6-7-11-18(16)26-19)22-23-21(24)27-14-17(25)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2
InChIKeySDJJTTZLKBYYDT-UHFFFAOYSA-N
XLogP4.85
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 1262149) is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is SDJJTTZLKBYYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-2-12-24-20(19-13-16-10-6-7-11-18(16)26-19)22-23-21(24)27-14-17(25)15-8-4-3-5-9-15/h2-11,13H,1,12,14H2.
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 375.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1262149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).