4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole

C10H16ClN3O — CID 62401020

IUPAC4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole
SMILESClCCc1cn(CC2CCOCC2)nn1
InChIInChI=1S/C10H16ClN3O/c11-4-1-10-8-14(13-12-10)7-9-2-5-15-6-3-9/h8-9H,1-7H2
InChIKeyQEMOIZNNIYFHOY-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.49
Rot. Bonds4

About 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole

4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole (PubChem CID 62401020) has the molecular formula C10H16ClN3O and a molecular weight of 229.71 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole
PubChem CID62401020
Molecular FormulaC10H16ClN3O
Molecular Weight229.71 g/mol
Exact Mass229.10
IUPAC Name4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole
SMILESClCCc1cn(CC2CCOCC2)nn1
InChIInChI=1S/C10H16ClN3O/c11-4-1-10-8-14(13-12-10)7-9-2-5-15-6-3-9/h8-9H,1-7H2
InChIKeyQEMOIZNNIYFHOY-UHFFFAOYSA-N
XLogP1.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxan-4-ylmethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole (CID 62401020) is 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole is ClCCc1cn(CC2CCOCC2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole?
The InChIKey is QEMOIZNNIYFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O/c11-4-1-10-8-14(13-12-10)7-9-2-5-15-6-3-9/h8-9H,1-7H2.
What are the key properties of 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole?
4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole has a molecular weight of 229.71 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(oxan-4-ylmethyl)triazole is sourced from PubChem (CID 62401020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).