4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline

C12H13ClN4 — CID 86820070

IUPAC4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(Cl)cc1-c1n[nH]c(C2CCC2)n1
InChIInChI=1S/C12H13ClN4/c13-8-4-5-10(14)9(6-8)12-15-11(16-17-12)7-2-1-3-7/h4-7H,1-3,14H2,(H,15,16,17)
InChIKeyIBIAWDICSMESKT-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.97
Rot. Bonds2

About 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline

4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 86820070) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID86820070
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline
SMILESNc1ccc(Cl)cc1-c1n[nH]c(C2CCC2)n1
InChIInChI=1S/C12H13ClN4/c13-8-4-5-10(14)9(6-8)12-15-11(16-17-12)7-2-1-3-7/h4-7H,1-3,14H2,(H,15,16,17)
InChIKeyIBIAWDICSMESKT-UHFFFAOYSA-N
XLogP2.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-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 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline (CID 86820070) is 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline is Nc1ccc(Cl)cc1-c1n[nH]c(C2CCC2)n1.
What is the InChIKey of 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is IBIAWDICSMESKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c13-8-4-5-10(14)9(6-8)12-15-11(16-17-12)7-2-1-3-7/h4-7H,1-3,14H2,(H,15,16,17).
What are the key properties of 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline?
4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 248.72 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 86820070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).