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

C10H17N3 — CID 134492261

IUPAC5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)C1CCCCc2ncnn21
InChIInChI=1S/C10H17N3/c1-8(2)9-5-3-4-6-10-11-7-12-13(9)10/h7-9H,3-6H2,1-2H3
InChIKeyGPHFHLXFOKUFMS-UHFFFAOYSA-N
MW179.27 g/mol
LogP2.20
Rot. Bonds1

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

5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 134492261) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID134492261
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)C1CCCCc2ncnn21
InChIInChI=1S/C10H17N3/c1-8(2)9-5-3-4-6-10-11-7-12-13(9)10/h7-9H,3-6H2,1-2H3
InChIKeyGPHFHLXFOKUFMS-UHFFFAOYSA-N
XLogP2.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7,8,9-Tetrahydro-5H-(1,2,4)triazolo(1,5-a)azepine
CID 15496062
3-Decan-3-yl-1-(2-fluoroethyl)-1,2,4-triazole
CID 69050322
(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698513
(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 100698523
1-[[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-(2-methylpropyl)azepane
CID 119039822
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
1-Cyclododecyl-3-undecan-2-yl-1,2,4-triazole
CID 67557686
5-(3-Ethylcyclobutyl)-1-propan-2-yl-1,2,4-triazole
CID 67736475
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

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 134492261) is 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is CC(C)C1CCCCc2ncnn21.
What is the InChIKey of 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is GPHFHLXFOKUFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-8(2)9-5-3-4-6-10-11-7-12-13(9)10/h7-9H,3-6H2,1-2H3.
What are the key properties of 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 179.27 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 134492261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).