7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

C7H11N3 — CID 126576746

IUPAC7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILES[2H]C1CCc2ncnn2CC1
InChIInChI=1S/C7H11N3/c1-2-4-7-8-6-9-10(7)5-3-1/h6H,1-5H2/i1D
InChIKeyAKRJUOQZWQVALE-MICDWDOJSA-N
MW138.19 g/mol
LogP1.00
Rot. Bonds

About 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine

7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 126576746) has the molecular formula C7H11N3 and a molecular weight of 138.19 g/mol. Its IUPAC name is 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID126576746
Molecular FormulaC7H11N3
Molecular Weight138.19 g/mol
Exact Mass138.10
IUPAC Name7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILES[2H]C1CCc2ncnn2CC1
InChIInChI=1S/C7H11N3/c1-2-4-7-8-6-9-10(7)5-3-1/h6H,1-5H2/i1D
InChIKeyAKRJUOQZWQVALE-MICDWDOJSA-N
XLogP1.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 126576746) is 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is [2H]C1CCc2ncnn2CC1.
What is the InChIKey of 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is AKRJUOQZWQVALE-MICDWDOJSA-N. The full InChI is InChI=1S/C7H11N3/c1-2-4-7-8-6-9-10(7)5-3-1/h6H,1-5H2/i1D.
What are the key properties of 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 138.19 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-deuterio-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 126576746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).