5-chloro-2-(triazol-1-ylmethyl)aniline

C9H9ClN4 — CID 69395081

IUPAC5-chloro-2-(triazol-1-ylmethyl)aniline
SMILESNc1cc(Cl)ccc1Cn1ccnn1
InChIInChI=1S/C9H9ClN4/c10-8-2-1-7(9(11)5-8)6-14-4-3-12-13-14/h1-5H,6,11H2
InChIKeyCYBUETCYRWZJJX-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.56
Rot. Bonds2

About 5-chloro-2-(triazol-1-ylmethyl)aniline

5-chloro-2-(triazol-1-ylmethyl)aniline (PubChem CID 69395081) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-chloro-2-(triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(triazol-1-ylmethyl)aniline
PubChem CID69395081
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name5-chloro-2-(triazol-1-ylmethyl)aniline
SMILESNc1cc(Cl)ccc1Cn1ccnn1
InChIInChI=1S/C9H9ClN4/c10-8-2-1-7(9(11)5-8)6-14-4-3-12-13-14/h1-5H,6,11H2
InChIKeyCYBUETCYRWZJJX-UHFFFAOYSA-N
XLogP1.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(triazol-1-ylmethyl)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 5-chloro-2-(triazol-1-ylmethyl)aniline?
The IUPAC name of 5-chloro-2-(triazol-1-ylmethyl)aniline (CID 69395081) is 5-chloro-2-(triazol-1-ylmethyl)aniline.
What is the SMILES notation for 5-chloro-2-(triazol-1-ylmethyl)aniline?
The canonical SMILES for 5-chloro-2-(triazol-1-ylmethyl)aniline is Nc1cc(Cl)ccc1Cn1ccnn1.
What is the InChIKey of 5-chloro-2-(triazol-1-ylmethyl)aniline?
The InChIKey is CYBUETCYRWZJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c10-8-2-1-7(9(11)5-8)6-14-4-3-12-13-14/h1-5H,6,11H2.
What are the key properties of 5-chloro-2-(triazol-1-ylmethyl)aniline?
5-chloro-2-(triazol-1-ylmethyl)aniline has a molecular weight of 208.65 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(triazol-1-ylmethyl)aniline is sourced from PubChem (CID 69395081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).