4-(2-bromoethyl)-1-(3-fluoropropyl)triazole

C7H11BrFN3 — CID 81113923

IUPAC4-(2-bromoethyl)-1-(3-fluoropropyl)triazole
SMILESFCCCn1cc(CCBr)nn1
InChIInChI=1S/C7H11BrFN3/c8-3-2-7-6-12(11-10-7)5-1-4-9/h6H,1-5H2
InChIKeyVZYNFKUOWGWWPU-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.58
Rot. Bonds5

About 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole

4-(2-bromoethyl)-1-(3-fluoropropyl)triazole (PubChem CID 81113923) has the molecular formula C7H11BrFN3 and a molecular weight of 236.09 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(3-fluoropropyl)triazole
PubChem CID81113923
Molecular FormulaC7H11BrFN3
Molecular Weight236.09 g/mol
Exact Mass235.01
IUPAC Name4-(2-bromoethyl)-1-(3-fluoropropyl)triazole
SMILESFCCCn1cc(CCBr)nn1
InChIInChI=1S/C7H11BrFN3/c8-3-2-7-6-12(11-10-7)5-1-4-9/h6H,1-5H2
InChIKeyVZYNFKUOWGWWPU-UHFFFAOYSA-N
XLogP1.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-[1-(2-fluoroethyl)triazol-4-yl]ethanamine
CID 116642361
4-(2-bromoethyl)-1-[3-(3,5-dimethylphenoxy)propyl]triazole
CID 62394415
1-(3-fluoropropyl)triazol-4-amine
CID 81110158
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
[1-(2-fluoroethyl)triazol-4-yl]methanamine
CID 80694161
4-(2-bromoethyl)-1-[3-(3-methylphenoxy)propyl]triazole
CID 62394785
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934
4-(bromomethyl)-1-(4,4,4-trifluorobutyl)triazole
CID 115518156
4-(2-bromoethyl)-1-(2-ethylbutyl)triazole
CID 82930539
4-(2-bromoethyl)-1-[2-(3,5-dimethylphenoxy)ethyl]triazole
CID 62394957

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole (CID 81113923) is 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole is FCCCn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole?
The InChIKey is VZYNFKUOWGWWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrFN3/c8-3-2-7-6-12(11-10-7)5-1-4-9/h6H,1-5H2.
What are the key properties of 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole?
4-(2-bromoethyl)-1-(3-fluoropropyl)triazole has a molecular weight of 236.09 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(3-fluoropropyl)triazole is sourced from PubChem (CID 81113923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).