2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid

C12H15N5O2 — CID 104500898

IUPAC2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
SMILESNc1cc(NCCCn2ccnn2)ccc1C(=O)O
InChIInChI=1S/C12H15N5O2/c13-11-8-9(2-3-10(11)12(18)19)14-4-1-6-17-7-5-15-16-17/h2-3,5,7-8,14H,1,4,6,13H2,(H,18,19)
InChIKeyCNRMDVWTNNGSAA-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.06
Rot. Bonds6

About 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid

2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid (PubChem CID 104500898) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
PubChem CID104500898
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Name2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid
SMILESNc1cc(NCCCn2ccnn2)ccc1C(=O)O
InChIInChI=1S/C12H15N5O2/c13-11-8-9(2-3-10(11)12(18)19)14-4-1-6-17-7-5-15-16-17/h2-3,5,7-8,14H,1,4,6,13H2,(H,18,19)
InChIKeyCNRMDVWTNNGSAA-UHFFFAOYSA-N
XLogP1.06
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-[3-(triazol-1-yl)propylamino]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

1-[2-amino-4-[3-(triazol-1-yl)propylamino]phenyl]ethanone
CID 104529163
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
5-amino-2-[3-(triazol-1-yl)propylamino]pyridine-4-carboxamide
CID 114090567
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
2-hydroxy-4-[3-(triazol-1-yl)propanoylamino]benzoic acid
CID 28790453
N-(3-amino-4-fluorophenyl)-3-(triazol-1-yl)propanamide
CID 63257477
2-methyl-6-[2-(triazol-1-yl)ethylamino]pyridine-3-carboxylic acid
CID 113412914
2-amino-4-(2-ethoxyethylamino)benzoic acid
CID 104500034
2-chloro-4-[2-(triazol-1-yl)ethylsulfamoyl]benzoic acid
CID 107090248
3-N-methyl-5-N-[3-(triazol-1-yl)propyl]pyridine-3,5-diamine
CID 113424266

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid?
The IUPAC name of 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid (CID 104500898) is 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid is Nc1cc(NCCCn2ccnn2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid?
The InChIKey is CNRMDVWTNNGSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-11-8-9(2-3-10(11)12(18)19)14-4-1-6-17-7-5-15-16-17/h2-3,5,7-8,14H,1,4,6,13H2,(H,18,19).
What are the key properties of 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid?
2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid has a molecular weight of 261.29 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(triazol-1-yl)propylamino]benzoic acid is sourced from PubChem (CID 104500898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).