1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine

C5H9BrN4 — CID 168800022

IUPAC1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine
SMILES[2H]C([2H])(NC)c1nn(C)nc1Br
InChIInChI=1S/C5H9BrN4/c1-7-3-4-5(6)9-10(2)8-4/h7H,3H2,1-2H3/i3D2
InChIKeyRJZDOBKUEBRRHQ-SMZGMGDZSA-N
MW207.07 g/mol
LogP0.30
Rot. Bonds2

About 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine

1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine (PubChem CID 168800022) has the molecular formula C5H9BrN4 and a molecular weight of 207.07 g/mol. Its IUPAC name is 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine
PubChem CID168800022
Molecular FormulaC5H9BrN4
Molecular Weight207.07 g/mol
Exact Mass206.01
IUPAC Name1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine
SMILES[2H]C([2H])(NC)c1nn(C)nc1Br
InChIInChI=1S/C5H9BrN4/c1-7-3-4-5(6)9-10(2)8-4/h7H,3H2,1-2H3/i3D2
InChIKeyRJZDOBKUEBRRHQ-SMZGMGDZSA-N
XLogP0.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
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-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine (CID 168800022) is 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine is [2H]C([2H])(NC)c1nn(C)nc1Br.
What is the InChIKey of 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine?
The InChIKey is RJZDOBKUEBRRHQ-SMZGMGDZSA-N. The full InChI is InChI=1S/C5H9BrN4/c1-7-3-4-5(6)9-10(2)8-4/h7H,3H2,1-2H3/i3D2.
What are the key properties of 1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine?
1-(5-bromo-2-methyltriazol-4-yl)-1,1-dideuterio-N-methylmethanamine has a molecular weight of 207.07 g/mol, XLogP of 0.30, 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)-1,1-dideuterio-N-methylmethanamine is sourced from PubChem (CID 168800022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).