2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

C23H17ClF2N4OS — CID 4853834

IUPAC2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H17ClF2N4OS/c24-17-8-6-16(7-9-17)22-28-29-23(30(22)13-15-4-2-1-3-5-15)32-14-21(31)27-20-11-10-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31)
InChIKeyQNMNFQIVCYLLTP-UHFFFAOYSA-N
MW470.93 g/mol
LogP5.66
Rot. Bonds7

About 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 4853834) has the molecular formula C23H17ClF2N4OS and a molecular weight of 470.93 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
PubChem CID4853834
Molecular FormulaC23H17ClF2N4OS
Molecular Weight470.93 g/mol
Exact Mass470.08
IUPAC Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H17ClF2N4OS/c24-17-8-6-16(7-9-17)22-28-29-23(30(22)13-15-4-2-1-3-5-15)32-14-21(31)27-20-11-10-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31)
InChIKeyQNMNFQIVCYLLTP-UHFFFAOYSA-N
XLogP5.66
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 2194923
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-[(4-chlorophenyl)methyl]acetamide
CID 35985704
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide
CID 5135149
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 29170580
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-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 18272078
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35961712
3-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482329

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 4853834) is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is QNMNFQIVCYLLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4OS/c24-17-8-6-16(7-9-17)22-28-29-23(30(22)13-15-4-2-1-3-5-15)32-14-21(31)27-20-11-10-18(25)12-19(20)26/h1-12H,13-14H2,(H,27,31).
What are the key properties of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide?
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 470.93 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 4853834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).