5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide

C20H19N7O6S — CID 55762611

IUPAC5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N7O6S/c1-13-19(23-24-26(13)15-5-3-6-16(11-15)27(30)31)20(29)22-14-4-2-7-17(10-14)34(32,33)25-9-8-21-18(28)12-25/h2-7,10-11H,8-9,12H2,1H3,(H,21,28)(H,22,29)
InChIKeyLJSBUVQGBVPFBU-UHFFFAOYSA-N
MW485.48 g/mol
LogP0.86
Rot. Bonds6

About 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide

5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide (PubChem CID 55762611) has the molecular formula C20H19N7O6S and a molecular weight of 485.48 g/mol. Its IUPAC name is 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide
PubChem CID55762611
Molecular FormulaC20H19N7O6S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Name5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N7O6S/c1-13-19(23-24-26(13)15-5-3-6-16(11-15)27(30)31)20(29)22-14-4-2-7-17(10-14)34(32,33)25-9-8-21-18(28)12-25/h2-7,10-11H,8-9,12H2,1H3,(H,21,28)(H,22,29)
InChIKeyLJSBUVQGBVPFBU-UHFFFAOYSA-N
XLogP0.86
TPSA169.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-N-[3-(morpholine-4-carbonyl)phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55797238
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876
5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
CID 55978279
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide (CID 55762611) is 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide?
The InChIKey is LJSBUVQGBVPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O6S/c1-13-19(23-24-26(13)15-5-3-6-16(11-15)27(30)31)20(29)22-14-4-2-7-17(10-14)34(32,33)25-9-8-21-18(28)12-25/h2-7,10-11H,8-9,12H2,1H3,(H,21,28)(H,22,29).
What are the key properties of 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide?
5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide has a molecular weight of 485.48 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-nitrophenyl)-N-[3-(3-oxopiperazin-1-yl)sulfonylphenyl]triazole-4-carboxamide is sourced from PubChem (CID 55762611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).