3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride

C11H16ClN5 — CID 3031869

IUPAC3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride
SMILESCC(C)Cn1nnnc1-c1cccc(N)c1.Cl
InChIInChI=1S/C11H15N5.ClH/c1-8(2)7-16-11(13-14-15-16)9-4-3-5-10(12)6-9;/h3-6,8H,7,12H2,1-2H3;1H
InChIKeyQRFDPUUTKDZZIX-UHFFFAOYSA-N
MW253.74 g/mol
LogP2.00
Rot. Bonds3

About 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride

3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride (PubChem CID 3031869) has the molecular formula C11H16ClN5 and a molecular weight of 253.74 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride
PubChem CID3031869
Molecular FormulaC11H16ClN5
Molecular Weight253.74 g/mol
Exact Mass253.11
IUPAC Name3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride
SMILESCC(C)Cn1nnnc1-c1cccc(N)c1.Cl
InChIInChI=1S/C11H15N5.ClH/c1-8(2)7-16-11(13-14-15-16)9-4-3-5-10(12)6-9;/h3-6,8H,7,12H2,1-2H3;1H
InChIKeyQRFDPUUTKDZZIX-UHFFFAOYSA-N
XLogP2.00
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.74
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride 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-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride?
The IUPAC name of 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride (CID 3031869) is 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride.
What is the SMILES notation for 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride?
The canonical SMILES for 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride is CC(C)Cn1nnnc1-c1cccc(N)c1.Cl.
What is the InChIKey of 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride?
The InChIKey is QRFDPUUTKDZZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5.ClH/c1-8(2)7-16-11(13-14-15-16)9-4-3-5-10(12)6-9;/h3-6,8H,7,12H2,1-2H3;1H.
What are the key properties of 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride?
3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride has a molecular weight of 253.74 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)tetrazol-5-yl]aniline;hydrochloride is sourced from PubChem (CID 3031869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).