9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C12H21N3 — CID 126641684

IUPAC9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)(C)CC1CCCCn2cnnc21
InChIInChI=1S/C12H21N3/c1-12(2,3)8-10-6-4-5-7-15-9-13-14-11(10)15/h9-10H,4-8H2,1-3H3
InChIKeyIIBKGUKNVHDOQX-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.98
Rot. Bonds1

About 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 126641684) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID126641684
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCC(C)(C)CC1CCCCn2cnnc21
InChIInChI=1S/C12H21N3/c1-12(2,3)8-10-6-4-5-7-15-9-13-14-11(10)15/h9-10H,4-8H2,1-3H3
InChIKeyIIBKGUKNVHDOQX-UHFFFAOYSA-N
XLogP2.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

9-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 22972731
6,7,9-Trimethyl-2,9-di(propan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]azepine
CID 58109982
7,7,9-trimethyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 58109988
3-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 58783807
3-[(3,5-dimethyl-1-adamantyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656096
3-(3,5-dimethyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656183
3-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59825863
3,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 67623332
7,9,9-Trimethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 68186931
7,9-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 68199445
(9R)-9-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 68224794
3-(3-methyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71156521

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 126641684) is 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CC(C)(C)CC1CCCCn2cnnc21.
What is the InChIKey of 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is IIBKGUKNVHDOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-12(2,3)8-10-6-4-5-7-15-9-13-14-11(10)15/h9-10H,4-8H2,1-3H3.
What are the key properties of 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 207.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 126641684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).