6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine

C9H11N3 — CID 166980496

IUPAC6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC1=Cc2ncnn2C=C(C)C1
InChIInChI=1S/C9H11N3/c1-7-3-8(2)5-12-9(4-7)10-6-11-12/h4-6H,3H2,1-2H3
InChIKeyCCSASMCQPSXGPT-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.95
Rot. Bonds

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

6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 166980496) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID166980496
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC1=Cc2ncnn2C=C(C)C1
InChIInChI=1S/C9H11N3/c1-7-3-8(2)5-12-9(4-7)10-6-11-12/h4-6H,3H2,1-2H3
InChIKeyCCSASMCQPSXGPT-UHFFFAOYSA-N
XLogP1.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine (CID 166980496) is 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine is CC1=Cc2ncnn2C=C(C)C1.
What is the InChIKey of 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is CCSASMCQPSXGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7-3-8(2)5-12-9(4-7)10-6-11-12/h4-6H,3H2,1-2H3.
What are the key properties of 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine?
6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 161.21 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-7H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 166980496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).