3-methyl-4-(5-methyltetrazol-1-yl)aniline

C9H11N5 — CID 3186687

IUPAC3-methyl-4-(5-methyltetrazol-1-yl)aniline
SMILESCc1cc(N)ccc1-n1nnnc1C
InChIInChI=1S/C9H11N5/c1-6-5-8(10)3-4-9(6)14-7(2)11-12-13-14/h3-5H,10H2,1-2H3
InChIKeyXCNVUMGXGSVBQM-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.86
Rot. Bonds1

About 3-methyl-4-(5-methyltetrazol-1-yl)aniline

3-methyl-4-(5-methyltetrazol-1-yl)aniline (PubChem CID 3186687) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 3-methyl-4-(5-methyltetrazol-1-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-(5-methyltetrazol-1-yl)aniline
PubChem CID3186687
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name3-methyl-4-(5-methyltetrazol-1-yl)aniline
SMILESCc1cc(N)ccc1-n1nnnc1C
InChIInChI=1S/C9H11N5/c1-6-5-8(10)3-4-9(6)14-7(2)11-12-13-14/h3-5H,10H2,1-2H3
InChIKeyXCNVUMGXGSVBQM-UHFFFAOYSA-N
XLogP0.86
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-methyltetrazol-1-yl)aniline?
The IUPAC name of 3-methyl-4-(5-methyltetrazol-1-yl)aniline (CID 3186687) is 3-methyl-4-(5-methyltetrazol-1-yl)aniline.
What is the SMILES notation for 3-methyl-4-(5-methyltetrazol-1-yl)aniline?
The canonical SMILES for 3-methyl-4-(5-methyltetrazol-1-yl)aniline is Cc1cc(N)ccc1-n1nnnc1C.
What is the InChIKey of 3-methyl-4-(5-methyltetrazol-1-yl)aniline?
The InChIKey is XCNVUMGXGSVBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-6-5-8(10)3-4-9(6)14-7(2)11-12-13-14/h3-5H,10H2,1-2H3.
What are the key properties of 3-methyl-4-(5-methyltetrazol-1-yl)aniline?
3-methyl-4-(5-methyltetrazol-1-yl)aniline has a molecular weight of 189.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-methyltetrazol-1-yl)aniline is sourced from PubChem (CID 3186687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).