4-(2-chloroethyl)-1-methyltriazole

C5H8ClN3 — CID 62401426

IUPAC4-(2-chloroethyl)-1-methyltriazole
SMILESCn1cc(CCCl)nn1
InChIInChI=1S/C5H8ClN3/c1-9-4-5(2-3-6)7-8-9/h4H,2-3H2,1H3
InChIKeyJDFYKPBKXFLWRD-UHFFFAOYSA-N
MW145.59 g/mol
LogP0.60
Rot. Bonds2

About 4-(2-chloroethyl)-1-methyltriazole

4-(2-chloroethyl)-1-methyltriazole (PubChem CID 62401426) has the molecular formula C5H8ClN3 and a molecular weight of 145.59 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-methyltriazole
PubChem CID62401426
Molecular FormulaC5H8ClN3
Molecular Weight145.59 g/mol
Exact Mass145.04
IUPAC Name4-(2-chloroethyl)-1-methyltriazole
SMILESCn1cc(CCCl)nn1
InChIInChI=1S/C5H8ClN3/c1-9-4-5(2-3-6)7-8-9/h4H,2-3H2,1H3
InChIKeyJDFYKPBKXFLWRD-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
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 4-(2-chloroethyl)-1-methyltriazole?
The IUPAC name of 4-(2-chloroethyl)-1-methyltriazole (CID 62401426) is 4-(2-chloroethyl)-1-methyltriazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-methyltriazole?
The canonical SMILES for 4-(2-chloroethyl)-1-methyltriazole is Cn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-methyltriazole?
The InChIKey is JDFYKPBKXFLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3/c1-9-4-5(2-3-6)7-8-9/h4H,2-3H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-methyltriazole?
4-(2-chloroethyl)-1-methyltriazole has a molecular weight of 145.59 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-methyltriazole is sourced from PubChem (CID 62401426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).