3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide

C25H23FN4OS2 — CID 55482329

IUPAC3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C25H23FN4OS2/c1-32-22-10-6-5-9-21(22)27-23(31)15-16-33-25-29-28-24(19-11-13-20(26)14-12-19)30(25)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyCAJKZSVAGZGWEM-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.98
Rot. Bonds9

About 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide

3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 55482329) has the molecular formula C25H23FN4OS2 and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID55482329
Molecular FormulaC25H23FN4OS2
Molecular Weight478.62 g/mol
Exact Mass478.13
IUPAC Name3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1
InChIInChI=1S/C25H23FN4OS2/c1-32-22-10-6-5-9-21(22)27-23(31)15-16-33-25-29-28-24(19-11-13-20(26)14-12-19)30(25)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,27,31)
InChIKeyCAJKZSVAGZGWEM-UHFFFAOYSA-N
XLogP5.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
CID 24666425
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4853834
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 4677128
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
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 2194923
propan-2-yl 2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7988763
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 35985704
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 18229403
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 29198713

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide (CID 55482329) is 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1.
What is the InChIKey of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is CAJKZSVAGZGWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4OS2/c1-32-22-10-6-5-9-21(22)27-23(31)15-16-33-25-29-28-24(19-11-13-20(26)14-12-19)30(25)17-18-7-3-2-4-8-18/h2-14H,15-17H2,1H3,(H,27,31).
What are the key properties of 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide?
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 478.62 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 55482329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).