4-(chloromethyl)-1-(3-fluoropropyl)triazole

C6H9ClFN3 — CID 81113675

IUPAC4-(chloromethyl)-1-(3-fluoropropyl)triazole
SMILESFCCCn1cc(CCl)nn1
InChIInChI=1S/C6H9ClFN3/c7-4-6-5-11(10-9-6)3-1-2-8/h5H,1-4H2
InChIKeyWSMLSYDHHXDXQY-UHFFFAOYSA-N
MW177.61 g/mol
LogP1.38
Rot. Bonds4

About 4-(chloromethyl)-1-(3-fluoropropyl)triazole

4-(chloromethyl)-1-(3-fluoropropyl)triazole (PubChem CID 81113675) has the molecular formula C6H9ClFN3 and a molecular weight of 177.61 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-fluoropropyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-fluoropropyl)triazole
PubChem CID81113675
Molecular FormulaC6H9ClFN3
Molecular Weight177.61 g/mol
Exact Mass177.05
IUPAC Name4-(chloromethyl)-1-(3-fluoropropyl)triazole
SMILESFCCCn1cc(CCl)nn1
InChIInChI=1S/C6H9ClFN3/c7-4-6-5-11(10-9-6)3-1-2-8/h5H,1-4H2
InChIKeyWSMLSYDHHXDXQY-UHFFFAOYSA-N
XLogP1.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.61
LogP ≤ 51.38
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-(3-fluoropropyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(3-fluoropropyl)triazole (CID 81113675) is 4-(chloromethyl)-1-(3-fluoropropyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3-fluoropropyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(3-fluoropropyl)triazole is FCCCn1cc(CCl)nn1.
What is the InChIKey of 4-(chloromethyl)-1-(3-fluoropropyl)triazole?
The InChIKey is WSMLSYDHHXDXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClFN3/c7-4-6-5-11(10-9-6)3-1-2-8/h5H,1-4H2.
What are the key properties of 4-(chloromethyl)-1-(3-fluoropropyl)triazole?
4-(chloromethyl)-1-(3-fluoropropyl)triazole has a molecular weight of 177.61 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-fluoropropyl)triazole is sourced from PubChem (CID 81113675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).