(5-bromo-2-cyclopropyltriazol-4-yl)methanol

C6H8BrN3O — CID 170907414

IUPAC(5-bromo-2-cyclopropyltriazol-4-yl)methanol
SMILESOCc1nn(C2CC2)nc1Br
InChIInChI=1S/C6H8BrN3O/c7-6-5(3-11)8-10(9-6)4-1-2-4/h4,11H,1-3H2
InChIKeyIOQIPKJMGRGBEM-UHFFFAOYSA-N
MW218.05 g/mol
LogP0.87
Rot. Bonds2

About (5-bromo-2-cyclopropyltriazol-4-yl)methanol

(5-bromo-2-cyclopropyltriazol-4-yl)methanol (PubChem CID 170907414) has the molecular formula C6H8BrN3O and a molecular weight of 218.05 g/mol. Its IUPAC name is (5-bromo-2-cyclopropyltriazol-4-yl)methanol.

Molecular Properties

Compound Name(5-bromo-2-cyclopropyltriazol-4-yl)methanol
PubChem CID170907414
Molecular FormulaC6H8BrN3O
Molecular Weight218.05 g/mol
Exact Mass216.99
IUPAC Name(5-bromo-2-cyclopropyltriazol-4-yl)methanol
SMILESOCc1nn(C2CC2)nc1Br
InChIInChI=1S/C6H8BrN3O/c7-6-5(3-11)8-10(9-6)4-1-2-4/h4,11H,1-3H2
InChIKeyIOQIPKJMGRGBEM-UHFFFAOYSA-N
XLogP0.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-cyclopropyltriazol-4-yl)methanol?
The IUPAC name of (5-bromo-2-cyclopropyltriazol-4-yl)methanol (CID 170907414) is (5-bromo-2-cyclopropyltriazol-4-yl)methanol.
What is the SMILES notation for (5-bromo-2-cyclopropyltriazol-4-yl)methanol?
The canonical SMILES for (5-bromo-2-cyclopropyltriazol-4-yl)methanol is OCc1nn(C2CC2)nc1Br.
What is the InChIKey of (5-bromo-2-cyclopropyltriazol-4-yl)methanol?
The InChIKey is IOQIPKJMGRGBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O/c7-6-5(3-11)8-10(9-6)4-1-2-4/h4,11H,1-3H2.
What are the key properties of (5-bromo-2-cyclopropyltriazol-4-yl)methanol?
(5-bromo-2-cyclopropyltriazol-4-yl)methanol has a molecular weight of 218.05 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-cyclopropyltriazol-4-yl)methanol is sourced from PubChem (CID 170907414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).