4,5,6,7-tetradeuterio-2H-benzotriazole

C6H5N3 — CID 45038205

IUPAC4,5,6,7-tetradeuterio-2H-benzotriazole
SMILES[2H]c1c([2H])c([2H])c2n[nH]nc2c1[2H]
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)/i1D,2D,3D,4D
InChIKeyQRUDEWIWKLJBPS-RHQRLBAQSA-N
MW123.15 g/mol
LogP0.96
Rot. Bonds

About 4,5,6,7-tetradeuterio-2H-benzotriazole

4,5,6,7-tetradeuterio-2H-benzotriazole (PubChem CID 45038205) has the molecular formula C6H5N3 and a molecular weight of 123.15 g/mol. Its IUPAC name is 4,5,6,7-tetradeuterio-2H-benzotriazole.

Molecular Properties

Compound Name4,5,6,7-tetradeuterio-2H-benzotriazole
PubChem CID45038205
Molecular FormulaC6H5N3
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name4,5,6,7-tetradeuterio-2H-benzotriazole
SMILES[2H]c1c([2H])c([2H])c2n[nH]nc2c1[2H]
InChIInChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)/i1D,2D,3D,4D
InChIKeyQRUDEWIWKLJBPS-RHQRLBAQSA-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 ≤ 500123.15
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetradeuterio-2H-benzotriazole?
The IUPAC name of 4,5,6,7-tetradeuterio-2H-benzotriazole (CID 45038205) is 4,5,6,7-tetradeuterio-2H-benzotriazole.
What is the SMILES notation for 4,5,6,7-tetradeuterio-2H-benzotriazole?
The canonical SMILES for 4,5,6,7-tetradeuterio-2H-benzotriazole is [2H]c1c([2H])c([2H])c2n[nH]nc2c1[2H].
What is the InChIKey of 4,5,6,7-tetradeuterio-2H-benzotriazole?
The InChIKey is QRUDEWIWKLJBPS-RHQRLBAQSA-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)/i1D,2D,3D,4D.
What are the key properties of 4,5,6,7-tetradeuterio-2H-benzotriazole?
4,5,6,7-tetradeuterio-2H-benzotriazole has a molecular weight of 123.15 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 4,5,6,7-tetradeuterio-2H-benzotriazole is sourced from PubChem (CID 45038205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).