1-(2-chloroethyl)triazole

C4H6ClN3 — CID 12506800

IUPAC1-(2-chloroethyl)triazole
SMILESClCCn1ccnn1
InChIInChI=1S/C4H6ClN3/c5-1-3-8-4-2-6-7-8/h2,4H,1,3H2
InChIKeyNHZHGQPHZURUDH-UHFFFAOYSA-N
MW131.57 g/mol
LogP0.52
Rot. Bonds2

About 1-(2-chloroethyl)triazole

1-(2-chloroethyl)triazole (PubChem CID 12506800) has the molecular formula C4H6ClN3 and a molecular weight of 131.57 g/mol. Its IUPAC name is 1-(2-chloroethyl)triazole.

Molecular Properties

Compound Name1-(2-chloroethyl)triazole
PubChem CID12506800
Molecular FormulaC4H6ClN3
Molecular Weight131.57 g/mol
Exact Mass131.03
IUPAC Name1-(2-chloroethyl)triazole
SMILESClCCn1ccnn1
InChIInChI=1S/C4H6ClN3/c5-1-3-8-4-2-6-7-8/h2,4H,1,3H2
InChIKeyNHZHGQPHZURUDH-UHFFFAOYSA-N
XLogP0.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.57
LogP ≤ 50.52
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 1-(2-chloroethyl)triazole?
The IUPAC name of 1-(2-chloroethyl)triazole (CID 12506800) is 1-(2-chloroethyl)triazole.
What is the SMILES notation for 1-(2-chloroethyl)triazole?
The canonical SMILES for 1-(2-chloroethyl)triazole is ClCCn1ccnn1.
What is the InChIKey of 1-(2-chloroethyl)triazole?
The InChIKey is NHZHGQPHZURUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClN3/c5-1-3-8-4-2-6-7-8/h2,4H,1,3H2.
What are the key properties of 1-(2-chloroethyl)triazole?
1-(2-chloroethyl)triazole has a molecular weight of 131.57 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)triazole is sourced from PubChem (CID 12506800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).