2-deuteriobenzotriazole

C6H5N3 — CID 175718635

IUPAC2-deuteriobenzotriazole
SMILES[2H]n1nc2ccccc2n1
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)/i/hD
InChIKeyQRUDEWIWKLJBPS-DYCDLGHISA-N
MW120.13 g/mol
LogP0.96
Rot. Bonds

About 2-deuteriobenzotriazole

2-deuteriobenzotriazole (PubChem CID 175718635) has the molecular formula C6H5N3 and a molecular weight of 120.13 g/mol. Its IUPAC name is 2-deuteriobenzotriazole.

Molecular Properties

Compound Name2-deuteriobenzotriazole
PubChem CID175718635
Molecular FormulaC6H5N3
Molecular Weight120.13 g/mol
Exact Mass120.05
IUPAC Name2-deuteriobenzotriazole
SMILES[2H]n1nc2ccccc2n1
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)/i/hD
InChIKeyQRUDEWIWKLJBPS-DYCDLGHISA-N
XLogP0.96
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.13
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-deuteriobenzotriazole?
The IUPAC name of 2-deuteriobenzotriazole (CID 175718635) is 2-deuteriobenzotriazole.
What is the SMILES notation for 2-deuteriobenzotriazole?
The canonical SMILES for 2-deuteriobenzotriazole is [2H]n1nc2ccccc2n1.
What is the InChIKey of 2-deuteriobenzotriazole?
The InChIKey is QRUDEWIWKLJBPS-DYCDLGHISA-N. The full InChI is InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)/i/hD.
What are the key properties of 2-deuteriobenzotriazole?
2-deuteriobenzotriazole has a molecular weight of 120.13 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriobenzotriazole is sourced from PubChem (CID 175718635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).