2H-triazol-4-yl 3-aminobenzoate

C9H8N4O2 — CID 175051279

IUPAC2H-triazol-4-yl 3-aminobenzoate
SMILESNc1cccc(C(=O)Oc2cn[nH]n2)c1
InChIInChI=1S/C9H8N4O2/c10-7-3-1-2-6(4-7)9(14)15-8-5-11-13-12-8/h1-5H,10H2,(H,11,12,13)
InChIKeyPDFSKRHXDDBOFR-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.61
Rot. Bonds2

About 2H-triazol-4-yl 3-aminobenzoate

2H-triazol-4-yl 3-aminobenzoate (PubChem CID 175051279) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 2H-triazol-4-yl 3-aminobenzoate.

Molecular Properties

Compound Name2H-triazol-4-yl 3-aminobenzoate
PubChem CID175051279
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name2H-triazol-4-yl 3-aminobenzoate
SMILESNc1cccc(C(=O)Oc2cn[nH]n2)c1
InChIInChI=1S/C9H8N4O2/c10-7-3-1-2-6(4-7)9(14)15-8-5-11-13-12-8/h1-5H,10H2,(H,11,12,13)
InChIKeyPDFSKRHXDDBOFR-UHFFFAOYSA-N
XLogP0.61
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2H-triazol-4-yl 3-aminobenzoate 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

bis(bis(2H-triazol-4-yl) benzene-1,4-dicarboxylate);sulfuric acid
CID 175137666
bis(2H-triazol-4-yl) benzene-1,2-dicarboxylate
CID 90117832
sulfuric acid;4-(2H-triazol-4-yloxycarbonyl)benzoic acid
CID 175137667
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
2-methylpropyl 3-aminobenzoate
CID 15914844
prop-2-enoyl 3-aminobenzoate
CID 150356533
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551
(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
CID 54943232
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
3-amino-N-(1H-pyrazol-4-yl)benzamide
CID 43539714

Frequently Asked Questions

What is the IUPAC name of 2H-triazol-4-yl 3-aminobenzoate?
The IUPAC name of 2H-triazol-4-yl 3-aminobenzoate (CID 175051279) is 2H-triazol-4-yl 3-aminobenzoate.
What is the SMILES notation for 2H-triazol-4-yl 3-aminobenzoate?
The canonical SMILES for 2H-triazol-4-yl 3-aminobenzoate is Nc1cccc(C(=O)Oc2cn[nH]n2)c1.
What is the InChIKey of 2H-triazol-4-yl 3-aminobenzoate?
The InChIKey is PDFSKRHXDDBOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c10-7-3-1-2-6(4-7)9(14)15-8-5-11-13-12-8/h1-5H,10H2,(H,11,12,13).
What are the key properties of 2H-triazol-4-yl 3-aminobenzoate?
2H-triazol-4-yl 3-aminobenzoate has a molecular weight of 204.19 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-triazol-4-yl 3-aminobenzoate is sourced from PubChem (CID 175051279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).