9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine

C14H23N3 — CID 58110023

IUPAC9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)c1nc2n(n1)CC=CCC2(C)C(C)C
InChIInChI=1S/C14H23N3/c1-10(2)12-15-13-14(5,11(3)4)8-6-7-9-17(13)16-12/h6-7,10-11H,8-9H2,1-5H3
InChIKeyOZOSNANAPISJMC-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.28
Rot. Bonds2

About 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine

9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 58110023) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine
PubChem CID58110023
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCC(C)c1nc2n(n1)CC=CCC2(C)C(C)C
InChIInChI=1S/C14H23N3/c1-10(2)12-15-13-14(5,11(3)4)8-6-7-9-17(13)16-12/h6-7,10-11H,8-9H2,1-5H3
InChIKeyOZOSNANAPISJMC-UHFFFAOYSA-N
XLogP3.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine (CID 58110023) is 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine is CC(C)c1nc2n(n1)CC=CCC2(C)C(C)C.
What is the InChIKey of 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is OZOSNANAPISJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-10(2)12-15-13-14(5,11(3)4)8-6-7-9-17(13)16-12/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine?
9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 233.36 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 58110023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).