7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine

C9H11N3 — CID 134515466

IUPAC7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine
SMILESCC1(C)C=Cc2nncn2C=C1
InChIInChI=1S/C9H11N3/c1-9(2)4-3-8-11-10-7-12(8)6-5-9/h3-7H,1-2H3
InChIKeyPPUDRLOMXGOVNA-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.80
Rot. Bonds

About 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine

7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 134515466) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine
PubChem CID134515466
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine
SMILESCC1(C)C=Cc2nncn2C=C1
InChIInChI=1S/C9H11N3/c1-9(2)4-3-8-11-10-7-12(8)6-5-9/h3-7H,1-2H3
InChIKeyPPUDRLOMXGOVNA-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine (CID 134515466) is 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine is CC1(C)C=Cc2nncn2C=C1.
What is the InChIKey of 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PPUDRLOMXGOVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-9(2)4-3-8-11-10-7-12(8)6-5-9/h3-7H,1-2H3.
What are the key properties of 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine?
7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 161.21 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 134515466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).