N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide

C23H21FN4O2S2 — CID 3616206

IUPACN-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(-n2c(CNS(=O)(=O)c3ccc(F)cc3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C23H21FN4O2S2/c1-17-7-11-20(12-8-17)28-22(15-25-32(29,30)21-13-9-19(24)10-14-21)26-27-23(28)31-16-18-5-3-2-4-6-18/h2-14,25H,15-16H2,1H3
InChIKeyBIYHDZGVVPPURD-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.49
Rot. Bonds8

About N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide

N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 3616206) has the molecular formula C23H21FN4O2S2 and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID3616206
Molecular FormulaC23H21FN4O2S2
Molecular Weight468.58 g/mol
Exact Mass468.11
IUPAC NameN-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(-n2c(CNS(=O)(=O)c3ccc(F)cc3)nnc2SCc2ccccc2)cc1
InChIInChI=1S/C23H21FN4O2S2/c1-17-7-11-20(12-8-17)28-22(15-25-32(29,30)21-13-9-19(24)10-14-21)26-27-23(28)31-16-18-5-3-2-4-6-18/h2-14,25H,15-16H2,1H3
InChIKeyBIYHDZGVVPPURD-UHFFFAOYSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzenesulfonamide
CID 42750546
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 42750395
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylbutanamide
CID 5097229
3-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-1,1-dimethylurea
CID 5181441
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbutanamide
CID 4026905
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-tert-butylbenzenesulfonamide
CID 42747155
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 4273930
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 1441468

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide (CID 3616206) is N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide is Cc1ccc(-n2c(CNS(=O)(=O)c3ccc(F)cc3)nnc2SCc2ccccc2)cc1.
What is the InChIKey of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is BIYHDZGVVPPURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S2/c1-17-7-11-20(12-8-17)28-22(15-25-32(29,30)21-13-9-19(24)10-14-21)26-27-23(28)31-16-18-5-3-2-4-6-18/h2-14,25H,15-16H2,1H3.
What are the key properties of N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 468.58 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3616206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).