N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C19H20N6O5S — CID 55513049

IUPACN-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O5S/c1-13-18(21-22-24(13)15-8-6-9-16(11-15)25(27)28)19(26)20-12-14-7-4-5-10-17(14)31(29,30)23(2)3/h4-11H,12H2,1-3H3,(H,20,26)
InChIKeyZOIKZMTZTPKTJS-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.66
Rot. Bonds7

About N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 55513049) has the molecular formula C19H20N6O5S and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID55513049
Molecular FormulaC19H20N6O5S
Molecular Weight444.47 g/mol
Exact Mass444.12
IUPAC NameN-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O5S/c1-13-18(21-22-24(13)15-8-6-9-16(11-15)25(27)28)19(26)20-12-14-7-4-5-10-17(14)31(29,30)23(2)3/h4-11H,12H2,1-3H3,(H,20,26)
InChIKeyZOIKZMTZTPKTJS-UHFFFAOYSA-N
XLogP1.66
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-1-(3-nitrophenyl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxamide
CID 112827241
N-[2-(tert-butylamino)-2-oxoethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31842880
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
N-(2-amino-2-ethylbutyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119642537
N-[(1-ethylbenzimidazol-2-yl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55515886
N,N-bis(2-methoxyethyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55523547
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
CID 78839171
4-methyl-2-[[[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253698

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 55513049) is N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is ZOIKZMTZTPKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O5S/c1-13-18(21-22-24(13)15-8-6-9-16(11-15)25(27)28)19(26)20-12-14-7-4-5-10-17(14)31(29,30)23(2)3/h4-11H,12H2,1-3H3,(H,20,26).
What are the key properties of N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 55513049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).