4-(2-chloroethyl)-1-(2-phenylethyl)triazole

C12H14ClN3 — CID 62401597

IUPAC4-(2-chloroethyl)-1-(2-phenylethyl)triazole
SMILESClCCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C12H14ClN3/c13-8-6-12-10-16(15-14-12)9-7-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyUEFPYOYLHNXTDN-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.30
Rot. Bonds5

About 4-(2-chloroethyl)-1-(2-phenylethyl)triazole

4-(2-chloroethyl)-1-(2-phenylethyl)triazole (PubChem CID 62401597) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2-phenylethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2-phenylethyl)triazole
PubChem CID62401597
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name4-(2-chloroethyl)-1-(2-phenylethyl)triazole
SMILESClCCc1cn(CCc2ccccc2)nn1
InChIInChI=1S/C12H14ClN3/c13-8-6-12-10-16(15-14-12)9-7-11-4-2-1-3-5-11/h1-5,10H,6-9H2
InChIKeyUEFPYOYLHNXTDN-UHFFFAOYSA-N
XLogP2.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.30
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-(2-phenylethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2-phenylethyl)triazole (CID 62401597) is 4-(2-chloroethyl)-1-(2-phenylethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2-phenylethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2-phenylethyl)triazole is ClCCc1cn(CCc2ccccc2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2-phenylethyl)triazole?
The InChIKey is UEFPYOYLHNXTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-8-6-12-10-16(15-14-12)9-7-11-4-2-1-3-5-11/h1-5,10H,6-9H2.
What are the key properties of 4-(2-chloroethyl)-1-(2-phenylethyl)triazole?
4-(2-chloroethyl)-1-(2-phenylethyl)triazole has a molecular weight of 235.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(2-phenylethyl)triazole is sourced from PubChem (CID 62401597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).