4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid

C10H9N5O3 — CID 110484878

IUPAC4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
SMILESNc1n[nH]nc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9N5O3/c11-8-7(13-15-14-8)9(16)12-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,12,16)(H,17,18)(H3,11,13,14,15)
InChIKeyAOIAPDLTOBFJRJ-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.34
Rot. Bonds3

About 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid

4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid (PubChem CID 110484878) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
PubChem CID110484878
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid
SMILESNc1n[nH]nc1C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H9N5O3/c11-8-7(13-15-14-8)9(16)12-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,12,16)(H,17,18)(H3,11,13,14,15)
InChIKeyAOIAPDLTOBFJRJ-UHFFFAOYSA-N
XLogP0.34
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid (CID 110484878) is 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid is Nc1n[nH]nc1C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
The InChIKey is AOIAPDLTOBFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c11-8-7(13-15-14-8)9(16)12-6-3-1-5(2-4-6)10(17)18/h1-4H,(H,12,16)(H,17,18)(H3,11,13,14,15).
What are the key properties of 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid?
4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid has a molecular weight of 247.21 g/mol, XLogP of 0.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2H-triazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 110484878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).