3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline

C14H12ClN5 — CID 61354212

IUPAC3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1c(Cl)cccc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H12ClN5/c1-9-12(15)6-3-7-13(9)20-14(17-18-19-20)10-4-2-5-11(16)8-10/h2-8H,16H2,1H3
InChIKeyCJJOICWGLFYECC-UHFFFAOYSA-N
MW285.74 g/mol
LogP2.87
Rot. Bonds2

About 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline

3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline (PubChem CID 61354212) has the molecular formula C14H12ClN5 and a molecular weight of 285.74 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
PubChem CID61354212
Molecular FormulaC14H12ClN5
Molecular Weight285.74 g/mol
Exact Mass285.08
IUPAC Name3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline
SMILESCc1c(Cl)cccc1-n1nnnc1-c1cccc(N)c1
InChIInChI=1S/C14H12ClN5/c1-9-12(15)6-3-7-13(9)20-14(17-18-19-20)10-4-2-5-11(16)8-10/h2-8H,16H2,1H3
InChIKeyCJJOICWGLFYECC-UHFFFAOYSA-N
XLogP2.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-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-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline (CID 61354212) is 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline is Cc1c(Cl)cccc1-n1nnnc1-c1cccc(N)c1.
What is the InChIKey of 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline?
The InChIKey is CJJOICWGLFYECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5/c1-9-12(15)6-3-7-13(9)20-14(17-18-19-20)10-4-2-5-11(16)8-10/h2-8H,16H2,1H3.
What are the key properties of 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline?
3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline has a molecular weight of 285.74 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-methylphenyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61354212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).