2-[5-(4-aminophenyl)tetrazol-1-yl]acetate

C9H8N5O2- — CID 23173668

IUPAC2-[5-(4-aminophenyl)tetrazol-1-yl]acetate
SMILESNc1ccc(-c2nnnn2CC(=O)[O-])cc1
InChIInChI=1S/C9H9N5O2/c10-7-3-1-6(2-4-7)9-11-12-13-14(9)5-8(15)16/h1-4H,5,10H2,(H,15,16)/p-1
InChIKeyIXNKDRINCCGVSC-UHFFFAOYSA-M
MW218.20 g/mol
LogP-1.33
Rot. Bonds3

About 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate

2-[5-(4-aminophenyl)tetrazol-1-yl]acetate (PubChem CID 23173668) has the molecular formula C9H8N5O2- and a molecular weight of 218.20 g/mol. Its IUPAC name is 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[5-(4-aminophenyl)tetrazol-1-yl]acetate
PubChem CID23173668
Molecular FormulaC9H8N5O2-
Molecular Weight218.20 g/mol
Exact Mass218.07
IUPAC Name2-[5-(4-aminophenyl)tetrazol-1-yl]acetate
SMILESNc1ccc(-c2nnnn2CC(=O)[O-])cc1
InChIInChI=1S/C9H9N5O2/c10-7-3-1-6(2-4-7)9-11-12-13-14(9)5-8(15)16/h1-4H,5,10H2,(H,15,16)/p-1
InChIKeyIXNKDRINCCGVSC-UHFFFAOYSA-M
XLogP-1.33
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate?
The IUPAC name of 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate (CID 23173668) is 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate.
What is the SMILES notation for 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate?
The canonical SMILES for 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate is Nc1ccc(-c2nnnn2CC(=O)[O-])cc1.
What is the InChIKey of 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate?
The InChIKey is IXNKDRINCCGVSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9N5O2/c10-7-3-1-6(2-4-7)9-11-12-13-14(9)5-8(15)16/h1-4H,5,10H2,(H,15,16)/p-1.
What are the key properties of 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate?
2-[5-(4-aminophenyl)tetrazol-1-yl]acetate has a molecular weight of 218.20 g/mol, XLogP of -1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-aminophenyl)tetrazol-1-yl]acetate is sourced from PubChem (CID 23173668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).