sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid

C15H19N4NaO7S — CID 158308999

IUPACsodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
SMILESCCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)O)c(=O)n1C.[CH3-].[Na+]
InChIInChI=1S/C14H16N4O7S.CH3.Na/c1-3-8-25-13-15-18(14(22)17(13)2)12(21)16-26(23,24)10-7-5-4-6-9(10)11(19)20;;/h4-7H,3,8H2,1-2H3,(H,16,21)(H,19,20);1H3;/q;-1;+1
InChIKeyALFSIIFRSCUEQW-UHFFFAOYSA-N
MW422.40 g/mol
LogP-2.53
Rot. Bonds6

About sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid

sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid (PubChem CID 158308999) has the molecular formula C15H19N4NaO7S and a molecular weight of 422.40 g/mol. Its IUPAC name is sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Namesodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
PubChem CID158308999
Molecular FormulaC15H19N4NaO7S
Molecular Weight422.40 g/mol
Exact Mass422.09
IUPAC Namesodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid
SMILESCCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)O)c(=O)n1C.[CH3-].[Na+]
InChIInChI=1S/C14H16N4O7S.CH3.Na/c1-3-8-25-13-15-18(14(22)17(13)2)12(21)16-26(23,24)10-7-5-4-6-9(10)11(19)20;;/h4-7H,3,8H2,1-2H3,(H,16,21)(H,19,20);1H3;/q;-1;+1
InChIKeyALFSIIFRSCUEQW-UHFFFAOYSA-N
XLogP-2.53
TPSA149.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 173004237
CID 70172870
CID 70172870
ethyl 2-[[4-methyl-5-oxo-3-(2,2,2-trifluoroethoxy)-1,2,4-triazole-1-carbonyl]sulfamoyl]benzoate
CID 23295713
methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 19739623
methyl 2-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfinamoylbenzoate
CID 146572215
3-bromo-N-(2-bromophenyl)sulfonyl-4-methyl-5-oxo-1,2,4-triazole-1-carboxamide
CID 19739624
methyl 4-bromo-2-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 141457472
2-(ethylsulfamoyl)benzoic acid
CID 18725198
methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-2-carboxylate
CID 18772484
sodium;(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid;(2-methoxycarbonylphenyl)sulfonyl-(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)azanide;methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 23673216
2-(fluorosulfamoyl)benzoic acid
CID 87516154
methyl 2-[(5-ethyl-3,4-dihydropyrazole-2-carbonyl)sulfamoyl]benzoate
CID 23050801

Frequently Asked Questions

What is the IUPAC name of sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid?
The IUPAC name of sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid (CID 158308999) is sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid.
What is the SMILES notation for sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid?
The canonical SMILES for sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid is CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)O)c(=O)n1C.[CH3-].[Na+].
What is the InChIKey of sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid?
The InChIKey is ALFSIIFRSCUEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7S.CH3.Na/c1-3-8-25-13-15-18(14(22)17(13)2)12(21)16-26(23,24)10-7-5-4-6-9(10)11(19)20;;/h4-7H,3,8H2,1-2H3,(H,16,21)(H,19,20);1H3;/q;-1;+1.
What are the key properties of sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid?
sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid has a molecular weight of 422.40 g/mol, XLogP of -2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbanide;2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 158308999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).