4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole

C9H12ClN5 — CID 62399352

IUPAC4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole
SMILESClCCc1cn(CCn2ccnc2)nn1
InChIInChI=1S/C9H12ClN5/c10-2-1-9-7-15(13-12-9)6-5-14-4-3-11-8-14/h3-4,7-8H,1-2,5-6H2
InChIKeyKSALBWLJLPELEQ-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.96
Rot. Bonds5

About 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole

4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole (PubChem CID 62399352) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole
PubChem CID62399352
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole
SMILESClCCc1cn(CCn2ccnc2)nn1
InChIInChI=1S/C9H12ClN5/c10-2-1-9-7-15(13-12-9)6-5-14-4-3-11-8-14/h3-4,7-8H,1-2,5-6H2
InChIKeyKSALBWLJLPELEQ-UHFFFAOYSA-N
XLogP0.96
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-imidazol-1-ylethyl)triazole?
The IUPAC name of 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole (CID 62399352) is 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole is ClCCc1cn(CCn2ccnc2)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole?
The InChIKey is KSALBWLJLPELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c10-2-1-9-7-15(13-12-9)6-5-14-4-3-11-8-14/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole?
4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole has a molecular weight of 225.68 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-(2-imidazol-1-ylethyl)triazole is sourced from PubChem (CID 62399352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).