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

C10H17N3 — CID 118410741

IUPAC7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)C1CCc2ncnn2CC1
InChIInChI=1S/C10H17N3/c1-8(2)9-3-4-10-11-7-12-13(10)6-5-9/h7-9H,3-6H2,1-2H3
InChIKeyQCLMZMYFVQWKDK-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.89
Rot. Bonds1

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

7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 118410741) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID118410741
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)C1CCc2ncnn2CC1
InChIInChI=1S/C10H17N3/c1-8(2)9-3-4-10-11-7-12-13(10)6-5-9/h7-9H,3-6H2,1-2H3
InChIKeyQCLMZMYFVQWKDK-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

6,7,8,9-Tetrahydro-5H-(1,2,4)triazolo(1,5-a)azepine
CID 15496062
1,2,4-Triazolo[4,5-a]azepane
CID 67390750
7-fluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 126576724
5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 126576733
1-Methyl-5-cyclopentyl-1H-1,2,4-triazole
CID 15496059
2-ethyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 11333756
2-methyl-9-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 12969496
4-Fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]azepane
CID 103983774
4-Fluoro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]azepane
CID 103983781
4-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroazepane
CID 103983911
4-Fluoro-4-[(2-propyl-1,2,4-triazol-3-yl)methyl]azepane
CID 103984015
9-tert-butyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 22972731

Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 118410741) is 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is CC(C)C1CCc2ncnn2CC1.
What is the InChIKey of 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is QCLMZMYFVQWKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-8(2)9-3-4-10-11-7-12-13(10)6-5-9/h7-9H,3-6H2,1-2H3.
What are the key properties of 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine?
7-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 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 118410741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).