3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid

C8H8N6O2 — CID 121474244

IUPAC3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1-c1nn[nH]n1
InChIInChI=1S/C8H8N6O2/c9-4-1-3(8(15)16)2-5(10)6(4)7-11-13-14-12-7/h1-2H,9-10H2,(H,15,16)(H,11,12,13,14)
InChIKeyJJKSSOVKNKXIPK-UHFFFAOYSA-N
MW220.19 g/mol
LogP-0.27
Rot. Bonds2

About 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid

3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid (PubChem CID 121474244) has the molecular formula C8H8N6O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid
PubChem CID121474244
Molecular FormulaC8H8N6O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1-c1nn[nH]n1
InChIInChI=1S/C8H8N6O2/c9-4-1-3(8(15)16)2-5(10)6(4)7-11-13-14-12-7/h1-2H,9-10H2,(H,15,16)(H,11,12,13,14)
InChIKeyJJKSSOVKNKXIPK-UHFFFAOYSA-N
XLogP-0.27
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid 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

4-(2-Phenyltetrazol-5-yl)benzoic acid
CID 102159934
5-(5-Cyclopropyltetrazol-2-yl)-2-fluoro-4-methylbenzoic acid
CID 146320225
2-amino-4-(1H-tetrazol-5-yl)benzoic acid
CID 4769991
2-amino-4-(2-ethyl-2H-tetrazol-5-yl)benzoic acid
CID 28643096
4-amino-2-(1H-tetrazol-5-yl)benzoic acid
CID 16767450
3-[4-(2H-Tetrazol-5-yl)benzamido]benzoic acid
CID 23540951
3-[[4-(2H-tetrazol-5-yl)phenyl]methylamino]benzoic acid
CID 140100465
4-[3-amino-5-(2H-tetrazol-5-yl)phenyl]benzoic acid
CID 167202962
2-nitro-4-(2H-tetrazol-5-yl)benzoic acid
CID 4769990
2-amino-4-(2-methyl-2H-tetrazol-5-yl)benzoic acid
CID 16767464
2-Amino-4-[2-(carboxymethyl)tetrazol-5-yl]benzoic acid
CID 28643045
2-Amino-4-(2-propyltetrazol-5-yl)benzoic acid
CID 50849229

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid?
The IUPAC name of 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid (CID 121474244) is 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid.
What is the SMILES notation for 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid?
The canonical SMILES for 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid is Nc1cc(C(=O)O)cc(N)c1-c1nn[nH]n1.
What is the InChIKey of 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid?
The InChIKey is JJKSSOVKNKXIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O2/c9-4-1-3(8(15)16)2-5(10)6(4)7-11-13-14-12-7/h1-2H,9-10H2,(H,15,16)(H,11,12,13,14).
What are the key properties of 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid?
3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid has a molecular weight of 220.19 g/mol, XLogP of -0.27, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid is sourced from PubChem (CID 121474244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).