4-(chloromethyl)-1-(2-methylpropyl)triazole

C7H12ClN3 — CID 62399892

IUPAC4-(chloromethyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(CCl)nn1
InChIInChI=1S/C7H12ClN3/c1-6(2)4-11-5-7(3-8)9-10-11/h5-6H,3-4H2,1-2H3
InChIKeyUHYSMHDCKLOELU-UHFFFAOYSA-N
MW173.65 g/mol
LogP1.67
Rot. Bonds3

About 4-(chloromethyl)-1-(2-methylpropyl)triazole

4-(chloromethyl)-1-(2-methylpropyl)triazole (PubChem CID 62399892) has the molecular formula C7H12ClN3 and a molecular weight of 173.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-methylpropyl)triazole
PubChem CID62399892
Molecular FormulaC7H12ClN3
Molecular Weight173.65 g/mol
Exact Mass173.07
IUPAC Name4-(chloromethyl)-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(CCl)nn1
InChIInChI=1S/C7H12ClN3/c1-6(2)4-11-5-7(3-8)9-10-11/h5-6H,3-4H2,1-2H3
InChIKeyUHYSMHDCKLOELU-UHFFFAOYSA-N
XLogP1.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.65
LogP ≤ 51.67
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-(chloromethyl)-1-(2-methylpropyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2-methylpropyl)triazole (CID 62399892) is 4-(chloromethyl)-1-(2-methylpropyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-methylpropyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-methylpropyl)triazole is CC(C)Cn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2-methylpropyl)triazole?
The InChIKey is UHYSMHDCKLOELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3/c1-6(2)4-11-5-7(3-8)9-10-11/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-methylpropyl)triazole?
4-(chloromethyl)-1-(2-methylpropyl)triazole has a molecular weight of 173.65 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-methylpropyl)triazole is sourced from PubChem (CID 62399892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).