1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine

C5H9BrN4 — CID 168800023

IUPAC1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine
SMILES[2H]C([2H])([2H])n1nc(Br)c(CNC)n1
InChIInChI=1S/C5H9BrN4/c1-7-3-4-5(6)9-10(2)8-4/h7H,3H2,1-2H3/i2D3
InChIKeyRJZDOBKUEBRRHQ-BMSJAHLVSA-N
MW208.08 g/mol
LogP0.30
Rot. Bonds3

About 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine

1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine (PubChem CID 168800023) has the molecular formula C5H9BrN4 and a molecular weight of 208.08 g/mol. Its IUPAC name is 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine
PubChem CID168800023
Molecular FormulaC5H9BrN4
Molecular Weight208.08 g/mol
Exact Mass207.02
IUPAC Name1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine
SMILES[2H]C([2H])([2H])n1nc(Br)c(CNC)n1
InChIInChI=1S/C5H9BrN4/c1-7-3-4-5(6)9-10(2)8-4/h7H,3H2,1-2H3/i2D3
InChIKeyRJZDOBKUEBRRHQ-BMSJAHLVSA-N
XLogP0.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.08
LogP ≤ 50.30
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-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine (CID 168800023) is 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine is [2H]C([2H])([2H])n1nc(Br)c(CNC)n1.
What is the InChIKey of 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine?
The InChIKey is RJZDOBKUEBRRHQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C5H9BrN4/c1-7-3-4-5(6)9-10(2)8-4/h7H,3H2,1-2H3/i2D3.
What are the key properties of 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine?
1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine has a molecular weight of 208.08 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(trideuteriomethyl)triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 168800023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).