4,5-dichloro-2-(triazol-1-ylmethyl)aniline

C9H8Cl2N4 — CID 71446310

IUPAC4,5-dichloro-2-(triazol-1-ylmethyl)aniline
SMILESNc1cc(Cl)c(Cl)cc1Cn1ccnn1
InChIInChI=1S/C9H8Cl2N4/c10-7-3-6(9(12)4-8(7)11)5-15-2-1-13-14-15/h1-4H,5,12H2
InChIKeyPIRJTJRJKNFMJK-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.22
Rot. Bonds2

About 4,5-dichloro-2-(triazol-1-ylmethyl)aniline

4,5-dichloro-2-(triazol-1-ylmethyl)aniline (PubChem CID 71446310) has the molecular formula C9H8Cl2N4 and a molecular weight of 243.10 g/mol. Its IUPAC name is 4,5-dichloro-2-(triazol-1-ylmethyl)aniline.

Molecular Properties

Compound Name4,5-dichloro-2-(triazol-1-ylmethyl)aniline
PubChem CID71446310
Molecular FormulaC9H8Cl2N4
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4,5-dichloro-2-(triazol-1-ylmethyl)aniline
SMILESNc1cc(Cl)c(Cl)cc1Cn1ccnn1
InChIInChI=1S/C9H8Cl2N4/c10-7-3-6(9(12)4-8(7)11)5-15-2-1-13-14-15/h1-4H,5,12H2
InChIKeyPIRJTJRJKNFMJK-UHFFFAOYSA-N
XLogP2.22
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-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 4,5-dichloro-2-(triazol-1-ylmethyl)aniline?
The IUPAC name of 4,5-dichloro-2-(triazol-1-ylmethyl)aniline (CID 71446310) is 4,5-dichloro-2-(triazol-1-ylmethyl)aniline.
What is the SMILES notation for 4,5-dichloro-2-(triazol-1-ylmethyl)aniline?
The canonical SMILES for 4,5-dichloro-2-(triazol-1-ylmethyl)aniline is Nc1cc(Cl)c(Cl)cc1Cn1ccnn1.
What is the InChIKey of 4,5-dichloro-2-(triazol-1-ylmethyl)aniline?
The InChIKey is PIRJTJRJKNFMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4/c10-7-3-6(9(12)4-8(7)11)5-15-2-1-13-14-15/h1-4H,5,12H2.
What are the key properties of 4,5-dichloro-2-(triazol-1-ylmethyl)aniline?
4,5-dichloro-2-(triazol-1-ylmethyl)aniline has a molecular weight of 243.10 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(triazol-1-ylmethyl)aniline is sourced from PubChem (CID 71446310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).