3-methyl-4-(tetrazol-1-yl)aniline

C8H9N5 — CID 16776027

IUPAC3-methyl-4-(tetrazol-1-yl)aniline
SMILESCc1cc(N)ccc1-n1cnnn1
InChIInChI=1S/C8H9N5/c1-6-4-7(9)2-3-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3
InChIKeySSVSIXSYXPJJEB-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.55
Rot. Bonds1

About 3-methyl-4-(tetrazol-1-yl)aniline

3-methyl-4-(tetrazol-1-yl)aniline (PubChem CID 16776027) has the molecular formula C8H9N5 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-methyl-4-(tetrazol-1-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-(tetrazol-1-yl)aniline
PubChem CID16776027
Molecular FormulaC8H9N5
Molecular Weight175.19 g/mol
Exact Mass175.09
IUPAC Name3-methyl-4-(tetrazol-1-yl)aniline
SMILESCc1cc(N)ccc1-n1cnnn1
InChIInChI=1S/C8H9N5/c1-6-4-7(9)2-3-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3
InChIKeySSVSIXSYXPJJEB-UHFFFAOYSA-N
XLogP0.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(tetrazol-1-yl)aniline 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 3-methyl-4-(tetrazol-1-yl)aniline?
The IUPAC name of 3-methyl-4-(tetrazol-1-yl)aniline (CID 16776027) is 3-methyl-4-(tetrazol-1-yl)aniline.
What is the SMILES notation for 3-methyl-4-(tetrazol-1-yl)aniline?
The canonical SMILES for 3-methyl-4-(tetrazol-1-yl)aniline is Cc1cc(N)ccc1-n1cnnn1.
What is the InChIKey of 3-methyl-4-(tetrazol-1-yl)aniline?
The InChIKey is SSVSIXSYXPJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5/c1-6-4-7(9)2-3-8(6)13-5-10-11-12-13/h2-5H,9H2,1H3.
What are the key properties of 3-methyl-4-(tetrazol-1-yl)aniline?
3-methyl-4-(tetrazol-1-yl)aniline has a molecular weight of 175.19 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(tetrazol-1-yl)aniline is sourced from PubChem (CID 16776027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).