1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol

C11H9BrCl2FN3O — CID 106461086

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol
SMILESCn1nnc(Br)c1C(C)(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H9BrCl2FN3O/c1-11(19,9-10(12)16-17-18(9)2)5-3-8(15)7(14)4-6(5)13/h3-4,19H,1-2H3
InChIKeyOXYDHJSQEOYZHM-UHFFFAOYSA-N
MW369.02 g/mol
LogP3.28
Rot. Bonds2

About 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol

1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol (PubChem CID 106461086) has the molecular formula C11H9BrCl2FN3O and a molecular weight of 369.02 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol
PubChem CID106461086
Molecular FormulaC11H9BrCl2FN3O
Molecular Weight369.02 g/mol
Exact Mass366.93
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol
SMILESCn1nnc(Br)c1C(C)(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C11H9BrCl2FN3O/c1-11(19,9-10(12)16-17-18(9)2)5-3-8(15)7(14)4-6(5)13/h3-4,19H,1-2H3
InChIKeyOXYDHJSQEOYZHM-UHFFFAOYSA-N
XLogP3.28
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.02
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol (CID 106461086) is 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol is Cn1nnc(Br)c1C(C)(O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol?
The InChIKey is OXYDHJSQEOYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl2FN3O/c1-11(19,9-10(12)16-17-18(9)2)5-3-8(15)7(14)4-6(5)13/h3-4,19H,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol?
1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol has a molecular weight of 369.02 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,4-dichloro-5-fluorophenyl)ethanol is sourced from PubChem (CID 106461086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).