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

C5H7ClFN3 — CID 80694487

IUPAC4-(chloromethyl)-1-(2-fluoroethyl)triazole
SMILESFCCn1cc(CCl)nn1
InChIInChI=1S/C5H7ClFN3/c6-3-5-4-10(2-1-7)9-8-5/h4H,1-3H2
InChIKeyBARHKMCGMFOBAJ-UHFFFAOYSA-N
MW163.58 g/mol
LogP0.99
Rot. Bonds3

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

4-(chloromethyl)-1-(2-fluoroethyl)triazole (PubChem CID 80694487) has the molecular formula C5H7ClFN3 and a molecular weight of 163.58 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-fluoroethyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-fluoroethyl)triazole
PubChem CID80694487
Molecular FormulaC5H7ClFN3
Molecular Weight163.58 g/mol
Exact Mass163.03
IUPAC Name4-(chloromethyl)-1-(2-fluoroethyl)triazole
SMILESFCCn1cc(CCl)nn1
InChIInChI=1S/C5H7ClFN3/c6-3-5-4-10(2-1-7)9-8-5/h4H,1-3H2
InChIKeyBARHKMCGMFOBAJ-UHFFFAOYSA-N
XLogP0.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.58
LogP ≤ 50.99
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-fluoroethyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2-fluoroethyl)triazole (CID 80694487) is 4-(chloromethyl)-1-(2-fluoroethyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-fluoroethyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-fluoroethyl)triazole is FCCn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(2-fluoroethyl)triazole?
The InChIKey is BARHKMCGMFOBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClFN3/c6-3-5-4-10(2-1-7)9-8-5/h4H,1-3H2.
What are the key properties of 4-(chloromethyl)-1-(2-fluoroethyl)triazole?
4-(chloromethyl)-1-(2-fluoroethyl)triazole has a molecular weight of 163.58 g/mol, XLogP of 0.99, 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-fluoroethyl)triazole is sourced from PubChem (CID 80694487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).