N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C21H24FN5O3S — CID 55432850

IUPACN-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H24FN5O3S/c1-4-26(5-2)31(29,30)19-12-6-16(7-13-19)14-23-21(28)20-24-15(3)27(25-20)18-10-8-17(22)9-11-18/h6-13H,4-5,14H2,1-3H3,(H,23,28)
InChIKeySCVZTVCHJDYSGS-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.68
Rot. Bonds8

About N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 55432850) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID55432850
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H24FN5O3S/c1-4-26(5-2)31(29,30)19-12-6-16(7-13-19)14-23-21(28)20-24-15(3)27(25-20)18-10-8-17(22)9-11-18/h6-13H,4-5,14H2,1-3H3,(H,23,28)
InChIKeySCVZTVCHJDYSGS-UHFFFAOYSA-N
XLogP2.68
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 24509300
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9404180
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,5-difluorobenzamide
CID 26423277
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24549148
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)propanamide
CID 31747284
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 24509742
N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 46597048
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-fluorobenzamide
CID 7603385
1-(4-chlorophenyl)-5-methyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 24548447
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 55432850) is N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is SCVZTVCHJDYSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-4-26(5-2)31(29,30)19-12-6-16(7-13-19)14-23-21(28)20-24-15(3)27(25-20)18-10-8-17(22)9-11-18/h6-13H,4-5,14H2,1-3H3,(H,23,28).
What are the key properties of N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylsulfamoyl)phenyl]methyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55432850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).