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

C17H15Cl2FN4O2S2 — CID 42750563

IUPACN-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2FN4O2S2/c1-28(25,26)21-9-16-22-23-17(27-10-11-2-5-13(20)6-3-11)24(16)15-8-12(18)4-7-14(15)19/h2-8,21H,9-10H2,1H3
InChIKeyUDLQLTLOOPMHCY-UHFFFAOYSA-N
MW461.37 g/mol
LogP4.05
Rot. Bonds7

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

N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide (PubChem CID 42750563) has the molecular formula C17H15Cl2FN4O2S2 and a molecular weight of 461.37 g/mol. Its IUPAC name is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
PubChem CID42750563
Molecular FormulaC17H15Cl2FN4O2S2
Molecular Weight461.37 g/mol
Exact Mass460.00
IUPAC NameN-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H15Cl2FN4O2S2/c1-28(25,26)21-9-16-22-23-17(27-10-11-2-5-13(20)6-3-11)24(16)15-8-12(18)4-7-14(15)19/h2-8,21H,9-10H2,1H3
InChIKeyUDLQLTLOOPMHCY-UHFFFAOYSA-N
XLogP4.05
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-phenylethenesulfonamide
CID 42750555
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 42748734
4-butyl-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4648197
1-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methylphenyl)urea
CID 5009046
2-bromo-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3928213
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide
CID 3413016
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 3549691
3,4-dichloro-N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746564
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
CID 42659219
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
CID 42747087
N-[4-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methylsulfamoyl]phenyl]acetamide
CID 42659372
1-(3-chloro-4-methylphenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42746998

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide (CID 42750563) is N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nnc(SCc2ccc(F)cc2)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The InChIKey is UDLQLTLOOPMHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O2S2/c1-28(25,26)21-9-16-22-23-17(27-10-11-2-5-13(20)6-3-11)24(16)15-8-12(18)4-7-14(15)19/h2-8,21H,9-10H2,1H3.
What are the key properties of N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide has a molecular weight of 461.37 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 42750563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).