2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid

C13H10N8O4 — CID 175602527

IUPAC2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESNc1nonc1-n1cc(C(=O)N/N=C/c2ccccc2C(=O)O)nn1
InChIInChI=1S/C13H10N8O4/c14-10-11(19-25-18-10)21-6-9(16-20-21)12(22)17-15-5-7-3-1-2-4-8(7)13(23)24/h1-6H,(H2,14,18)(H,17,22)(H,23,24)/b15-5+
InChIKeyCNEGCJQXRKBNJL-PJQLUOCWSA-N
MW342.28 g/mol
LogP-0.31
Rot. Bonds5

About 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 175602527) has the molecular formula C13H10N8O4 and a molecular weight of 342.28 g/mol. Its IUPAC name is 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
PubChem CID175602527
Molecular FormulaC13H10N8O4
Molecular Weight342.28 g/mol
Exact Mass342.08
IUPAC Name2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid
SMILESNc1nonc1-n1cc(C(=O)N/N=C/c2ccccc2C(=O)O)nn1
InChIInChI=1S/C13H10N8O4/c14-10-11(19-25-18-10)21-6-9(16-20-21)12(22)17-15-5-7-3-1-2-4-8(7)13(23)24/h1-6H,(H2,14,18)(H,17,22)(H,23,24)/b15-5+
InChIKeyCNEGCJQXRKBNJL-PJQLUOCWSA-N
XLogP-0.31
TPSA174.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid (CID 175602527) is 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid is Nc1nonc1-n1cc(C(=O)N/N=C/c2ccccc2C(=O)O)nn1.
What is the InChIKey of 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is CNEGCJQXRKBNJL-PJQLUOCWSA-N. The full InChI is InChI=1S/C13H10N8O4/c14-10-11(19-25-18-10)21-6-9(16-20-21)12(22)17-15-5-7-3-1-2-4-8(7)13(23)24/h1-6H,(H2,14,18)(H,17,22)(H,23,24)/b15-5+.
What are the key properties of 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 342.28 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[1-(4-amino-1,2,5-oxadiazol-3-yl)triazole-4-carbonyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 175602527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).