4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole

C11H11BrFN3S — CID 55071343

IUPAC4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
SMILESFc1ccc(SCCn2cc(CBr)nn2)cc1
InChIInChI=1S/C11H11BrFN3S/c12-7-10-8-16(15-14-10)5-6-17-11-3-1-9(13)2-4-11/h1-4,8H,5-7H2
InChIKeyCXPSDLQKRFHSBT-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.10
Rot. Bonds5

About 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole

4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole (PubChem CID 55071343) has the molecular formula C11H11BrFN3S and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
PubChem CID55071343
Molecular FormulaC11H11BrFN3S
Molecular Weight316.20 g/mol
Exact Mass314.98
IUPAC Name4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole
SMILESFc1ccc(SCCn2cc(CBr)nn2)cc1
InChIInChI=1S/C11H11BrFN3S/c12-7-10-8-16(15-14-10)5-6-17-11-3-1-9(13)2-4-11/h1-4,8H,5-7H2
InChIKeyCXPSDLQKRFHSBT-UHFFFAOYSA-N
XLogP3.10
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole (CID 55071343) is 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole is Fc1ccc(SCCn2cc(CBr)nn2)cc1.
What is the InChIKey of 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
The InChIKey is CXPSDLQKRFHSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3S/c12-7-10-8-16(15-14-10)5-6-17-11-3-1-9(13)2-4-11/h1-4,8H,5-7H2.
What are the key properties of 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole?
4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole has a molecular weight of 316.20 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[2-(4-fluorophenyl)sulfanylethyl]triazole is sourced from PubChem (CID 55071343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).