5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine

C21H33N9 — CID 162095007

IUPAC5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine
SMILES[2H]C1([2H])CC([2H])([2H])c2nncn2C([2H])([2H])C1.[2H]C1([2H])CCCC([2H])([2H])n2cnnc21.[2H]C1([2H])c2nncn2C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/3C7H11N3/c3*1-2-4-7-9-8-6-10(7)5-3-1/h3*6H,1-5H2/i1D2,2D2,3D2,4D2,5D2;1D2,4D2,5D2;4D2,5D2
InChIKeyZECYYKDCRGNGEJ-QBTWUKHJSA-N
MW431.68 g/mol
LogP3.01
Rot. Bonds

About 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine

5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 162095007) has the molecular formula C21H33N9 and a molecular weight of 431.68 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID162095007
Molecular FormulaC21H33N9
Molecular Weight431.68 g/mol
Exact Mass431.41
IUPAC Name5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine
SMILES[2H]C1([2H])CC([2H])([2H])c2nncn2C([2H])([2H])C1.[2H]C1([2H])CCCC([2H])([2H])n2cnnc21.[2H]C1([2H])c2nncn2C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/3C7H11N3/c3*1-2-4-7-9-8-6-10(7)5-3-1/h3*6H,1-5H2/i1D2,2D2,3D2,4D2,5D2;1D2,4D2,5D2;4D2,5D2
InChIKeyZECYYKDCRGNGEJ-QBTWUKHJSA-N
XLogP3.01
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.68
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine (CID 162095007) is 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine is [2H]C1([2H])CC([2H])([2H])c2nncn2C([2H])([2H])C1.[2H]C1([2H])CCCC([2H])([2H])n2cnnc21.[2H]C1([2H])c2nncn2C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZECYYKDCRGNGEJ-QBTWUKHJSA-N. The full InChI is InChI=1S/3C7H11N3/c3*1-2-4-7-9-8-6-10(7)5-3-1/h3*6H,1-5H2/i1D2,2D2,3D2,4D2,5D2;1D2,4D2,5D2;4D2,5D2.
What are the key properties of 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine?
5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 431.68 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9-decadeuterio-[1,2,4]triazolo[4,3-a]azepine;5,5,7,7,9,9-hexadeuterio-6,8-dihydro-[1,2,4]triazolo[4,3-a]azepine;5,5,9,9-tetradeuterio-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 162095007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).