1-deuterio-4-deuteriooxybenzotriazole

C6H5N3O — CID 138396224

IUPAC1-deuterio-4-deuteriooxybenzotriazole
SMILES[2H]Oc1cccc2c1nnn2[2H]
InChIInChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)/i/hD2
InChIKeyJMTMSDXUXJISAY-ZSJDYOACSA-N
MW137.14 g/mol
LogP0.66
Rot. Bonds1

About 1-deuterio-4-deuteriooxybenzotriazole

1-deuterio-4-deuteriooxybenzotriazole (PubChem CID 138396224) has the molecular formula C6H5N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is 1-deuterio-4-deuteriooxybenzotriazole.

Molecular Properties

Compound Name1-deuterio-4-deuteriooxybenzotriazole
PubChem CID138396224
Molecular FormulaC6H5N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name1-deuterio-4-deuteriooxybenzotriazole
SMILES[2H]Oc1cccc2c1nnn2[2H]
InChIInChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)/i/hD2
InChIKeyJMTMSDXUXJISAY-ZSJDYOACSA-N
XLogP0.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-4-deuteriooxybenzotriazole?
The IUPAC name of 1-deuterio-4-deuteriooxybenzotriazole (CID 138396224) is 1-deuterio-4-deuteriooxybenzotriazole.
What is the SMILES notation for 1-deuterio-4-deuteriooxybenzotriazole?
The canonical SMILES for 1-deuterio-4-deuteriooxybenzotriazole is [2H]Oc1cccc2c1nnn2[2H].
What is the InChIKey of 1-deuterio-4-deuteriooxybenzotriazole?
The InChIKey is JMTMSDXUXJISAY-ZSJDYOACSA-N. The full InChI is InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)/i/hD2.
What are the key properties of 1-deuterio-4-deuteriooxybenzotriazole?
1-deuterio-4-deuteriooxybenzotriazole has a molecular weight of 137.14 g/mol, XLogP of 0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-deuteriooxybenzotriazole is sourced from PubChem (CID 138396224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).