3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole

C9H12ClN5 — CID 66151462

IUPAC3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole
SMILESCC(c1nncn1C)n1cncc1CCl
InChIInChI=1S/C9H12ClN5/c1-7(9-13-12-6-14(9)2)15-5-11-4-8(15)3-10/h4-7H,3H2,1-2H3
InChIKeyXHSFUOGIRQSBAP-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.36
Rot. Bonds3

About 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole

3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole (PubChem CID 66151462) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole
PubChem CID66151462
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole
SMILESCC(c1nncn1C)n1cncc1CCl
InChIInChI=1S/C9H12ClN5/c1-7(9-13-12-6-14(9)2)15-5-11-4-8(15)3-10/h4-7H,3H2,1-2H3
InChIKeyXHSFUOGIRQSBAP-UHFFFAOYSA-N
XLogP1.36
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-4-yl]methanamine
CID 66151582
5-(chloromethyl)-1-[1-(4-methylphenyl)ethyl]imidazole
CID 66152074
5-(chloromethyl)-1-(3-ethylpentan-2-yl)imidazole
CID 66151469
5-(chloromethyl)-1-(3-methylpentan-2-yl)imidazole
CID 66149787
5-(chloromethyl)-1-(1-methylsulfonylpropan-2-yl)imidazole
CID 66149591
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazolidine-2,4,5-trione
CID 62118876
2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 131162810
2-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine;dihydrochloride
CID 75493399
4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 113301354
2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 24693648
3-[(1S,2R)-1,2-difluoropropyl]-4-methyl-1,2,4-triazole
CID 175805725
5-chloro-2-(2-chloroethyl)-1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 62119224

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole (CID 66151462) is 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole is CC(c1nncn1C)n1cncc1CCl.
What is the InChIKey of 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole?
The InChIKey is XHSFUOGIRQSBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-7(9-13-12-6-14(9)2)15-5-11-4-8(15)3-10/h4-7H,3H2,1-2H3.
What are the key properties of 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole?
3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole has a molecular weight of 225.68 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(chloromethyl)imidazol-1-yl]ethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 66151462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).