5-chloro-3-methyl-3a,6-dihydrobenzotriazole

C7H8ClN3 — CID 123730448

IUPAC5-chloro-3-methyl-3a,6-dihydrobenzotriazole
SMILESCN1N=NC2=CCC(Cl)=CC21
InChIInChI=1S/C7H8ClN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h3-4,7H,2H2,1H3
InChIKeyFYGCTWZAILWKPI-UHFFFAOYSA-N
MW169.61 g/mol
LogP2.08
Rot. Bonds

About 5-chloro-3-methyl-3a,6-dihydrobenzotriazole

5-chloro-3-methyl-3a,6-dihydrobenzotriazole (PubChem CID 123730448) has the molecular formula C7H8ClN3 and a molecular weight of 169.61 g/mol. Its IUPAC name is 5-chloro-3-methyl-3a,6-dihydrobenzotriazole.

Molecular Properties

Compound Name5-chloro-3-methyl-3a,6-dihydrobenzotriazole
PubChem CID123730448
Molecular FormulaC7H8ClN3
Molecular Weight169.61 g/mol
Exact Mass169.04
IUPAC Name5-chloro-3-methyl-3a,6-dihydrobenzotriazole
SMILESCN1N=NC2=CCC(Cl)=CC21
InChIInChI=1S/C7H8ClN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h3-4,7H,2H2,1H3
InChIKeyFYGCTWZAILWKPI-UHFFFAOYSA-N
XLogP2.08
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-chloro-3-methyl-3a,6-dihydrobenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-3a,6-dihydrobenzotriazole
CID 91334646
3-methyl-3aH-benzotriazole
CID 152749361

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-3a,6-dihydrobenzotriazole?
The IUPAC name of 5-chloro-3-methyl-3a,6-dihydrobenzotriazole (CID 123730448) is 5-chloro-3-methyl-3a,6-dihydrobenzotriazole.
What is the SMILES notation for 5-chloro-3-methyl-3a,6-dihydrobenzotriazole?
The canonical SMILES for 5-chloro-3-methyl-3a,6-dihydrobenzotriazole is CN1N=NC2=CCC(Cl)=CC21.
What is the InChIKey of 5-chloro-3-methyl-3a,6-dihydrobenzotriazole?
The InChIKey is FYGCTWZAILWKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h3-4,7H,2H2,1H3.
What are the key properties of 5-chloro-3-methyl-3a,6-dihydrobenzotriazole?
5-chloro-3-methyl-3a,6-dihydrobenzotriazole has a molecular weight of 169.61 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-3a,6-dihydrobenzotriazole is sourced from PubChem (CID 123730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).