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

C18H17Cl2FN4O2S2 — CID 42747087

IUPACN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2FN4O2S2/c1-11(24-29(2,26)27)17-22-23-18(28-10-12-3-6-14(21)7-4-12)25(17)16-8-5-13(19)9-15(16)20/h3-9,11,24H,10H2,1-2H3
InChIKeyWCWVNLVRUOZXIH-UHFFFAOYSA-N
MW475.40 g/mol
LogP4.62
Rot. Bonds7

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

N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide (PubChem CID 42747087) has the molecular formula C18H17Cl2FN4O2S2 and a molecular weight of 475.40 g/mol. Its IUPAC name is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
PubChem CID42747087
Molecular FormulaC18H17Cl2FN4O2S2
Molecular Weight475.40 g/mol
Exact Mass474.02
IUPAC NameN-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide
SMILESCC(NS(C)(=O)=O)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2FN4O2S2/c1-11(24-29(2,26)27)17-22-23-18(28-10-12-3-6-14(21)7-4-12)25(17)16-8-5-13(19)9-15(16)20/h3-9,11,24H,10H2,1-2H3
InChIKeyWCWVNLVRUOZXIH-UHFFFAOYSA-N
XLogP4.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
CID 42748671
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-4-fluorobenzenesulfonamide
CID 4239518
4-chloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 4263795
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-4-nitrobenzamide
CID 42746010
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 42750563
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]butane-1-sulfonamide
CID 42748734
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2,2-dimethylpropanamide
CID 42746134
N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]quinoline-8-sulfonamide
CID 42747088
N-[1-[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-fluorobenzamide
CID 42746083
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(4-methoxyphenyl)acetamide
CID 3911297
1-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylphenyl)urea
CID 4555168
N-[1-[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 42746155

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide (CID 42747087) is N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide is CC(NS(C)(=O)=O)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
The InChIKey is WCWVNLVRUOZXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN4O2S2/c1-11(24-29(2,26)27)17-22-23-18(28-10-12-3-6-14(21)7-4-12)25(17)16-8-5-13(19)9-15(16)20/h3-9,11,24H,10H2,1-2H3.
What are the key properties of N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide?
N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide has a molecular weight of 475.40 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 42747087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).