3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid

C9H9N5O2 — CID 121474255

IUPAC3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1-n1cncn1
InChIInChI=1S/C9H9N5O2/c10-6-1-5(9(15)16)2-7(11)8(6)14-4-12-3-13-14/h1-4H,10-11H2,(H,15,16)
InChIKeyJSJJVOZSMIHYBZ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.13
Rot. Bonds2

About 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid

3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid (PubChem CID 121474255) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid
PubChem CID121474255
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1-n1cncn1
InChIInChI=1S/C9H9N5O2/c10-6-1-5(9(15)16)2-7(11)8(6)14-4-12-3-13-14/h1-4H,10-11H2,(H,15,16)
InChIKeyJSJJVOZSMIHYBZ-UHFFFAOYSA-N
XLogP0.13
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid (CID 121474255) is 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid is Nc1cc(C(=O)O)cc(N)c1-n1cncn1.
What is the InChIKey of 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is JSJJVOZSMIHYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c10-6-1-5(9(15)16)2-7(11)8(6)14-4-12-3-13-14/h1-4H,10-11H2,(H,15,16).
What are the key properties of 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid?
3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-(1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 121474255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).