1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol

C5H8BrN3O — CID 172615795

IUPAC1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol
SMILES[2H]C([2H])([2H])C(O)c1nn(C)nc1Br
InChIInChI=1S/C5H8BrN3O/c1-3(10)4-5(6)8-9(2)7-4/h3,10H,1-2H3/i1D3
InChIKeyNSJZJVHZJMGLLS-FIBGUPNXSA-N
MW209.06 g/mol
LogP0.63
Rot. Bonds2

About 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol

1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol (PubChem CID 172615795) has the molecular formula C5H8BrN3O and a molecular weight of 209.06 g/mol. Its IUPAC name is 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol.

Molecular Properties

Compound Name1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol
PubChem CID172615795
Molecular FormulaC5H8BrN3O
Molecular Weight209.06 g/mol
Exact Mass208.00
IUPAC Name1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol
SMILES[2H]C([2H])([2H])C(O)c1nn(C)nc1Br
InChIInChI=1S/C5H8BrN3O/c1-3(10)4-5(6)8-9(2)7-4/h3,10H,1-2H3/i1D3
InChIKeyNSJZJVHZJMGLLS-FIBGUPNXSA-N
XLogP0.63
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.06
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol?
The IUPAC name of 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol (CID 172615795) is 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol.
What is the SMILES notation for 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol?
The canonical SMILES for 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol is [2H]C([2H])([2H])C(O)c1nn(C)nc1Br.
What is the InChIKey of 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol?
The InChIKey is NSJZJVHZJMGLLS-FIBGUPNXSA-N. The full InChI is InChI=1S/C5H8BrN3O/c1-3(10)4-5(6)8-9(2)7-4/h3,10H,1-2H3/i1D3.
What are the key properties of 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol?
1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol has a molecular weight of 209.06 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methyltriazol-4-yl)-2,2,2-trideuterioethanol is sourced from PubChem (CID 172615795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).