4-(chloromethyl)-1-ethyltriazole

C5H8ClN3 — CID 55211891

IUPAC4-(chloromethyl)-1-ethyltriazole
SMILESCCn1cc(CCl)nn1
InChIInChI=1S/C5H8ClN3/c1-2-9-4-5(3-6)7-8-9/h4H,2-3H2,1H3
InChIKeyFVRKNUXSCGIJGU-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.04
Rot. Bonds2

About 4-(chloromethyl)-1-ethyltriazole

4-(chloromethyl)-1-ethyltriazole (PubChem CID 55211891) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 4-(chloromethyl)-1-ethyltriazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-ethyltriazole
PubChem CID55211891
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name4-(chloromethyl)-1-ethyltriazole
SMILESCCn1cc(CCl)nn1
InChIInChI=1S/C5H8ClN3/c1-2-9-4-5(3-6)7-8-9/h4H,2-3H2,1H3
InChIKeyFVRKNUXSCGIJGU-UHFFFAOYSA-N
XLogP1.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-ethyltriazole 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-(chloromethyl)-1-ethyltriazole?
The IUPAC name of 4-(chloromethyl)-1-ethyltriazole (CID 55211891) is 4-(chloromethyl)-1-ethyltriazole.
What is the SMILES notation for 4-(chloromethyl)-1-ethyltriazole?
The canonical SMILES for 4-(chloromethyl)-1-ethyltriazole is CCn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-ethyltriazole?
The InChIKey is FVRKNUXSCGIJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c1-2-9-4-5(3-6)7-8-9/h4H,2-3H2,1H3.
What are the key properties of 4-(chloromethyl)-1-ethyltriazole?
4-(chloromethyl)-1-ethyltriazole has a molecular weight of 145.59 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-ethyltriazole is sourced from PubChem (CID 55211891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).