sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate

C9H6N3NaO2 — CID 90187400

IUPACsodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate
SMILESO=C([O-])c1nc(-c2ccccc2)n[nH]1.[Na+]
InChIInChI=1S/C9H7N3O2.Na/c13-9(14)8-10-7(11-12-8)6-4-2-1-3-5-6;/h1-5H,(H,13,14)(H,10,11,12);/q;+1/p-1
InChIKeyWWUFBZBELGZMQG-UHFFFAOYSA-M
MW211.16 g/mol
LogP-3.16
Rot. Bonds2

About sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate

sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate (PubChem CID 90187400) has the molecular formula C9H6N3NaO2 and a molecular weight of 211.16 g/mol. Its IUPAC name is sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namesodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate
PubChem CID90187400
Molecular FormulaC9H6N3NaO2
Molecular Weight211.16 g/mol
Exact Mass211.04
IUPAC Namesodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate
SMILESO=C([O-])c1nc(-c2ccccc2)n[nH]1.[Na+]
InChIInChI=1S/C9H7N3O2.Na/c13-9(14)8-10-7(11-12-8)6-4-2-1-3-5-6;/h1-5H,(H,13,14)(H,10,11,12);/q;+1/p-1
InChIKeyWWUFBZBELGZMQG-UHFFFAOYSA-M
XLogP-3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 5-3.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetate
CID 1486073
5-Chloro-3-phenyl-1H-1,2,4-triazole
CID 11229128
5-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
CID 654883
ethyl 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 59531741
sodium 5-benzyl-1H-1,2,4-triazole-3-carboxylate
CID 155294546
5-phenyl-4H-1,2,4-triazole-3-carbaldehyde
CID 560811
(3-phenyl-1H-1,2,4-triazol-5-yl)methanol
CID 12229858
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
CID 90345164
ethyl 5-(4-chlorophenyl)-1H-1,2,4-triazole-3-carboxylate
CID 12374490
3-methoxy-5-phenyl-4H-1,2,4-triazole
CID 12344294
3-(3-phenyl-1H-1,2,4-triazol-5-yl)propanoic acid
CID 12461538
methyl 1-methyl-3-phenyl-1H-1,2,4-triazole-5-carboxylate
CID 13153360

Frequently Asked Questions

What is the IUPAC name of sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate (CID 90187400) is sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate is O=C([O-])c1nc(-c2ccccc2)n[nH]1.[Na+].
What is the InChIKey of sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is WWUFBZBELGZMQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7N3O2.Na/c13-9(14)8-10-7(11-12-8)6-4-2-1-3-5-6;/h1-5H,(H,13,14)(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate?
sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 211.16 g/mol, XLogP of -3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phenyl-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 90187400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).