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

C20H17N5O2S — CID 45009804

IUPAC2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cccnc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C20H17N5O2S/c1-2-10-25-19(17-11-14-6-3-4-8-16(14)27-17)23-24-20(25)28-13-18(26)22-15-7-5-9-21-12-15/h2-9,11-12H,1,10,13H2,(H,22,26)
InChIKeyYVLMKGXMTKNRQQ-UHFFFAOYSA-N
MW391.46 g/mol
LogP4.00
Rot. Bonds7

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

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide (PubChem CID 45009804) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
PubChem CID45009804
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC Name2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
SMILESC=CCn1c(SCC(=O)Nc2cccnc2)nnc1-c1cc2ccccc2o1
InChIInChI=1S/C20H17N5O2S/c1-2-10-25-19(17-11-14-6-3-4-8-16(14)27-17)23-24-20(25)28-13-18(26)22-15-7-5-9-21-12-15/h2-9,11-12H,1,10,13H2,(H,22,26)
InChIKeyYVLMKGXMTKNRQQ-UHFFFAOYSA-N
XLogP4.00
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126358525
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
2-[[5-(1-benzofuran-2-yl)-4-benzyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 50813288
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 126339679
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 26368451
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 25238919
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 4636952
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 126335445
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 126360310
2-[[5-(5-chloro-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 126355509
2-[[5-(5-bromo-1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126362657
N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3604082

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-pyridin-3-ylacetamide?
The IUPAC name of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide (CID 45009804) is 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide is C=CCn1c(SCC(=O)Nc2cccnc2)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-pyridin-3-ylacetamide?
The InChIKey is YVLMKGXMTKNRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-2-10-25-19(17-11-14-6-3-4-8-16(14)27-17)23-24-20(25)28-13-18(26)22-15-7-5-9-21-12-15/h2-9,11-12H,1,10,13H2,(H,22,26).
What are the key properties of 2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide?
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide has a molecular weight of 391.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-3-ylacetamide is sourced from PubChem (CID 45009804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).