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

C20H19FN6O3S2 — CID 50752275

IUPACN-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H19FN6O3S2/c1-26-17(12-27(32(2,28)29)16-10-8-15(21)9-11-16)22-25-20(26)31-13-18-23-24-19(30-18)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyYIODLDSCZBDDDT-UHFFFAOYSA-N
MW474.54 g/mol
LogP3.26
Rot. Bonds8

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

N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide (PubChem CID 50752275) has the molecular formula C20H19FN6O3S2 and a molecular weight of 474.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
PubChem CID50752275
Molecular FormulaC20H19FN6O3S2
Molecular Weight474.54 g/mol
Exact Mass474.09
IUPAC NameN-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide
SMILESCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C20H19FN6O3S2/c1-26-17(12-27(32(2,28)29)16-10-8-15(21)9-11-16)22-25-20(26)31-13-18-23-24-19(30-18)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyYIODLDSCZBDDDT-UHFFFAOYSA-N
XLogP3.26
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide (CID 50752275) is N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide is Cn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
The InChIKey is YIODLDSCZBDDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S2/c1-26-17(12-27(32(2,28)29)16-10-8-15(21)9-11-16)22-25-20(26)31-13-18-23-24-19(30-18)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide?
N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide has a molecular weight of 474.54 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[4-methyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 50752275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).