4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole

C9H12ClN5 — CID 62400281

IUPAC4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole
SMILESCn1ccnc1Cn1cc(CCCl)nn1
InChIInChI=1S/C9H12ClN5/c1-14-5-4-11-9(14)7-15-6-8(2-3-10)12-13-15/h4-6H,2-3,7H2,1H3
InChIKeyYHSDFJOAXAIUOQ-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.84
Rot. Bonds4

About 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole

4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole (PubChem CID 62400281) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole
PubChem CID62400281
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole
SMILESCn1ccnc1Cn1cc(CCCl)nn1
InChIInChI=1S/C9H12ClN5/c1-14-5-4-11-9(14)7-15-6-8(2-3-10)12-13-15/h4-6H,2-3,7H2,1H3
InChIKeyYHSDFJOAXAIUOQ-UHFFFAOYSA-N
XLogP0.84
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.84
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-[(1-methylimidazol-2-yl)methyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole (CID 62400281) is 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole is Cn1ccnc1Cn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole?
The InChIKey is YHSDFJOAXAIUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-14-5-4-11-9(14)7-15-6-8(2-3-10)12-13-15/h4-6H,2-3,7H2,1H3.
What are the key properties of 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole?
4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole has a molecular weight of 225.68 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]triazole is sourced from PubChem (CID 62400281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).