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

C21H17FN4O2S — CID 71005852

IUPAC2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2ccoc2)n1Cc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C21H17FN4O2S/c22-17-8-6-15(7-9-17)12-26-20(16-10-11-28-13-16)24-25-21(26)29-14-19(27)23-18-4-2-1-3-5-18/h1-11,13H,12,14H2,(H,23,27)
InChIKeyRGUFQOUSQSMQFG-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.46
Rot. Bonds7

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

2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (PubChem CID 71005852) has the molecular formula C21H17FN4O2S and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
PubChem CID71005852
Molecular FormulaC21H17FN4O2S
Molecular Weight408.46 g/mol
Exact Mass408.11
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
SMILESO=C(CSc1nnc(-c2ccoc2)n1Cc1ccc(F)cc1)Nc1ccccc1
InChIInChI=1S/C21H17FN4O2S/c22-17-8-6-15(7-9-17)12-26-20(16-10-11-28-13-16)24-25-21(26)29-14-19(27)23-18-4-2-1-3-5-18/h1-11,13H,12,14H2,(H,23,27)
InChIKeyRGUFQOUSQSMQFG-UHFFFAOYSA-N
XLogP4.46
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(furan-3-yl)-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71005677
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1170227
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168253
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35961712
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4853834

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide (CID 71005852) is 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is O=C(CSc1nnc(-c2ccoc2)n1Cc1ccc(F)cc1)Nc1ccccc1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is RGUFQOUSQSMQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S/c22-17-8-6-15(7-9-17)12-26-20(16-10-11-28-13-16)24-25-21(26)29-14-19(27)23-18-4-2-1-3-5-18/h1-11,13H,12,14H2,(H,23,27).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide?
2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 408.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]-5-(furan-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 71005852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).