1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol

C11H11BrFN3OS — CID 106461870

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCn1nnc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C11H11BrFN3OS/c1-16-10(11(12)14-15-16)8(17)6-18-9-5-3-2-4-7(9)13/h2-5,8,17H,6H2,1H3
InChIKeyCSCBERXWADBBTJ-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.54
Rot. Bonds4

About 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol

1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol (PubChem CID 106461870) has the molecular formula C11H11BrFN3OS and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol
PubChem CID106461870
Molecular FormulaC11H11BrFN3OS
Molecular Weight332.20 g/mol
Exact Mass330.98
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol
SMILESCn1nnc(Br)c1C(O)CSc1ccccc1F
InChIInChI=1S/C11H11BrFN3OS/c1-16-10(11(12)14-15-16)8(17)6-18-9-5-3-2-4-7(9)13/h2-5,8,17H,6H2,1H3
InChIKeyCSCBERXWADBBTJ-UHFFFAOYSA-N
XLogP2.54
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol (CID 106461870) is 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol is Cn1nnc(Br)c1C(O)CSc1ccccc1F.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol?
The InChIKey is CSCBERXWADBBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3OS/c1-16-10(11(12)14-15-16)8(17)6-18-9-5-3-2-4-7(9)13/h2-5,8,17H,6H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol?
1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol has a molecular weight of 332.20 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-2-(2-fluorophenyl)sulfanylethanol is sourced from PubChem (CID 106461870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).