1,2,3,3a,4,4-hexadeuteriobenzotriazole

C6H9N3 — CID 169408722

IUPAC1,2,3,3a,4,4-hexadeuteriobenzotriazole
SMILES[2H]N1C2=CC=CC([2H])([2H])C2([2H])N([2H])N1[2H]
InChIInChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h1-3,6-9H,4H2/i4D2,6D/hD3
InChIKeyXEGAKAFEBOXGPV-DYCAQDRSSA-N
MW129.20 g/mol
LogP-0.19
Rot. Bonds

About 1,2,3,3a,4,4-hexadeuteriobenzotriazole

1,2,3,3a,4,4-hexadeuteriobenzotriazole (PubChem CID 169408722) has the molecular formula C6H9N3 and a molecular weight of 129.20 g/mol. Its IUPAC name is 1,2,3,3a,4,4-hexadeuteriobenzotriazole.

Molecular Properties

Compound Name1,2,3,3a,4,4-hexadeuteriobenzotriazole
PubChem CID169408722
Molecular FormulaC6H9N3
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name1,2,3,3a,4,4-hexadeuteriobenzotriazole
SMILES[2H]N1C2=CC=CC([2H])([2H])C2([2H])N([2H])N1[2H]
InChIInChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h1-3,6-9H,4H2/i4D2,6D/hD3
InChIKeyXEGAKAFEBOXGPV-DYCAQDRSSA-N
XLogP-0.19
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,4-hexadeuteriobenzotriazole?
The IUPAC name of 1,2,3,3a,4,4-hexadeuteriobenzotriazole (CID 169408722) is 1,2,3,3a,4,4-hexadeuteriobenzotriazole.
What is the SMILES notation for 1,2,3,3a,4,4-hexadeuteriobenzotriazole?
The canonical SMILES for 1,2,3,3a,4,4-hexadeuteriobenzotriazole is [2H]N1C2=CC=CC([2H])([2H])C2([2H])N([2H])N1[2H].
What is the InChIKey of 1,2,3,3a,4,4-hexadeuteriobenzotriazole?
The InChIKey is XEGAKAFEBOXGPV-DYCAQDRSSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-4-6-5(3-1)7-9-8-6/h1-3,6-9H,4H2/i4D2,6D/hD3.
What are the key properties of 1,2,3,3a,4,4-hexadeuteriobenzotriazole?
1,2,3,3a,4,4-hexadeuteriobenzotriazole has a molecular weight of 129.20 g/mol, XLogP of -0.19, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,4-hexadeuteriobenzotriazole is sourced from PubChem (CID 169408722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).