(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide

C24H19Cl2FN4O2S2 — CID 42750555

IUPAC(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H19Cl2FN4O2S2/c25-19-8-11-21(26)22(14-19)31-23(15-28-35(32,33)13-12-17-4-2-1-3-5-17)29-30-24(31)34-16-18-6-9-20(27)10-7-18/h1-14,28H,15-16H2/b13-12+
InChIKeyCMUNMJKPJIGAIR-OUKQBFOZSA-N
MW549.48 g/mol
LogP6.10
Rot. Bonds9

About (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide

(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide (PubChem CID 42750555) has the molecular formula C24H19Cl2FN4O2S2 and a molecular weight of 549.48 g/mol. Its IUPAC name is (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide
PubChem CID42750555
Molecular FormulaC24H19Cl2FN4O2S2
Molecular Weight549.48 g/mol
Exact Mass548.03
IUPAC Name(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide
SMILESO=S(=O)(/C=C/c1ccccc1)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C24H19Cl2FN4O2S2/c25-19-8-11-21(26)22(14-19)31-23(15-28-35(32,33)13-12-17-4-2-1-3-5-17)29-30-24(31)34-16-18-6-9-20(27)10-7-18/h1-14,28H,15-16H2/b13-12+
InChIKeyCMUNMJKPJIGAIR-OUKQBFOZSA-N
XLogP6.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 3549691
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 42750563
2-bromo-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3928213
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 42748734
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 4517731
N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
CID 42659372
1-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-phenylurea
CID 3975817
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 42659219
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746427

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide (CID 42750555) is (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide is O=S(=O)(/C=C/c1ccccc1)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide?
The InChIKey is CMUNMJKPJIGAIR-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H19Cl2FN4O2S2/c25-19-8-11-21(26)22(14-19)31-23(15-28-35(32,33)13-12-17-4-2-1-3-5-17)29-30-24(31)34-16-18-6-9-20(27)10-7-18/h1-14,28H,15-16H2/b13-12+.
What are the key properties of (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide?
(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide has a molecular weight of 549.48 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 42750555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).