2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide

C22H19FN4O2S — CID 2214327

IUPAC2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19FN4O2S/c1-3-10-27-21(19-11-15-6-4-5-7-18(15)29-19)25-26-22(27)30-13-20(28)24-17-12-16(23)9-8-14(17)2/h3-9,11-12H,1,10,13H2,2H3,(H,24,28)
InChIKeyLMGRVDCSUFEYHY-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.06
Rot. Bonds7

About 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 2214327) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
PubChem CID2214327
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESC=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C22H19FN4O2S/c1-3-10-27-21(19-11-15-6-4-5-7-18(15)29-19)25-26-22(27)30-13-20(28)24-17-12-16(23)9-8-14(17)2/h3-9,11-12H,1,10,13H2,2H3,(H,24,28)
InChIKeyLMGRVDCSUFEYHY-UHFFFAOYSA-N
XLogP5.06
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
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]-N-(5-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 2214327) is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The InChIKey is LMGRVDCSUFEYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-3-10-27-21(19-11-15-6-4-5-7-18(15)29-19)25-26-22(27)30-13-20(28)24-17-12-16(23)9-8-14(17)2/h3-9,11-12H,1,10,13H2,2H3,(H,24,28).
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 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]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 2214327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).