3-(chloromethyl)-4-ethyl-1,2,4-triazole

C5H8ClN3 — CID 22938787

IUPAC3-(chloromethyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1CCl
InChIInChI=1S/C5H8ClN3/c1-2-9-4-7-8-5(9)3-6/h4H,2-3H2,1H3
InChIKeyROUSMMRGVDTMNC-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.04
Rot. Bonds2

About 3-(chloromethyl)-4-ethyl-1,2,4-triazole

3-(chloromethyl)-4-ethyl-1,2,4-triazole (PubChem CID 22938787) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-1,2,4-triazole
PubChem CID22938787
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name3-(chloromethyl)-4-ethyl-1,2,4-triazole
SMILESCCn1cnnc1CCl
InChIInChI=1S/C5H8ClN3/c1-2-9-4-7-8-5(9)3-6/h4H,2-3H2,1H3
InChIKeyROUSMMRGVDTMNC-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-1,2,4-triazole (CID 22938787) is 3-(chloromethyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-1,2,4-triazole is CCn1cnnc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-1,2,4-triazole?
The InChIKey is ROUSMMRGVDTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c1-2-9-4-7-8-5(9)3-6/h4H,2-3H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-1,2,4-triazole?
3-(chloromethyl)-4-ethyl-1,2,4-triazole 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 3-(chloromethyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 22938787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).