2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

C22H19FN4O2S — CID 71005958

IUPAC2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(c1ccccc1)n1c(SC(F)C(=O)Nc2ccccc2)nnc1-c1ccoc1
InChIInChI=1S/C22H19FN4O2S/c1-15(16-8-4-2-5-9-16)27-20(17-12-13-29-14-17)25-26-22(27)30-19(23)21(28)24-18-10-6-3-7-11-18/h2-15,19H,1H3,(H,24,28)
InChIKeyOAWPXHGPLSQYGD-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.17
Rot. Bonds7

About 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide

2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71005958) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71005958
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESCC(c1ccccc1)n1c(SC(F)C(=O)Nc2ccccc2)nnc1-c1ccoc1
InChIInChI=1S/C22H19FN4O2S/c1-15(16-8-4-2-5-9-16)27-20(17-12-13-29-14-17)25-26-22(27)30-19(23)21(28)24-18-10-6-3-7-11-18/h2-15,19H,1H3,(H,24,28)
InChIKeyOAWPXHGPLSQYGD-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 90366730
N-phenyl-2-[[4-(1-phenylethyl)-5-thiophen-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 71006330
2-[[5-(furan-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006711
2-fluoro-2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005709
tert-butyl 3-[2-[4-[4-[5-(2-anilino-1-bromo-2-oxoethyl)sulfanyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4-triazol-3-yl]furan-2-yl]anilino]-1-fluoro-2-oxoethyl]sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
CID 123967741
2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005852
tert-butyl 3-(1-anilino-1-oxopentan-2-yl)sulfanyl-5-(furan-3-yl)-1,2,4-triazole-4-carboxylate
CID 71005759
2-[[5-(furan-3-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71005743
2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16506690
1-[[4-formyl-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylcyclopropane-1-carboxamide
CID 71006728
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71005958) is 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is CC(c1ccccc1)n1c(SC(F)C(=O)Nc2ccccc2)nnc1-c1ccoc1.
What is the InChIKey of 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is OAWPXHGPLSQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-15(16-8-4-2-5-9-16)27-20(17-12-13-29-14-17)25-26-22(27)30-19(23)21(28)24-18-10-6-3-7-11-18/h2-15,19H,1H3,(H,24,28).
What are the key properties of 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 422.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[[5-(furan-3-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71005958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).