4-(chloromethyl)-1-cyclopropyltriazole

C6H8ClN3 — CID 126973353

IUPAC4-(chloromethyl)-1-cyclopropyltriazole
SMILESClCc1cn(C2CC2)nn1
InChIInChI=1S/C6H8ClN3/c7-3-5-4-10(9-8-5)6-1-2-6/h4,6H,1-3H2
InChIKeyGBFJKICHUCJUDY-UHFFFAOYSA-N
MW157.60 g/mol
LogP1.35
Rot. Bonds2

About 4-(chloromethyl)-1-cyclopropyltriazole

4-(chloromethyl)-1-cyclopropyltriazole (PubChem CID 126973353) has the molecular formula C6H8ClN3 and a molecular weight of 157.60 g/mol. Its IUPAC name is 4-(chloromethyl)-1-cyclopropyltriazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-cyclopropyltriazole
PubChem CID126973353
Molecular FormulaC6H8ClN3
Molecular Weight157.60 g/mol
Exact Mass157.04
IUPAC Name4-(chloromethyl)-1-cyclopropyltriazole
SMILESClCc1cn(C2CC2)nn1
InChIInChI=1S/C6H8ClN3/c7-3-5-4-10(9-8-5)6-1-2-6/h4,6H,1-3H2
InChIKeyGBFJKICHUCJUDY-UHFFFAOYSA-N
XLogP1.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.35
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-cyclopropyltriazole?
The IUPAC name of 4-(chloromethyl)-1-cyclopropyltriazole (CID 126973353) is 4-(chloromethyl)-1-cyclopropyltriazole.
What is the SMILES notation for 4-(chloromethyl)-1-cyclopropyltriazole?
The canonical SMILES for 4-(chloromethyl)-1-cyclopropyltriazole is ClCc1cn(C2CC2)nn1.
What is the InChIKey of 4-(chloromethyl)-1-cyclopropyltriazole?
The InChIKey is GBFJKICHUCJUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3/c7-3-5-4-10(9-8-5)6-1-2-6/h4,6H,1-3H2.
What are the key properties of 4-(chloromethyl)-1-cyclopropyltriazole?
4-(chloromethyl)-1-cyclopropyltriazole has a molecular weight of 157.60 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-cyclopropyltriazole is sourced from PubChem (CID 126973353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).