2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine

C10H15N3 — CID 91297419

IUPAC2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCc1nc2n(n1)CC=CC(C)(C)C2
InChIInChI=1S/C10H15N3/c1-8-11-9-7-10(2,3)5-4-6-13(9)12-8/h4-5H,6-7H2,1-3H3
InChIKeyLZXQBXSURZLVOO-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.73
Rot. Bonds

About 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine

2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 91297419) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine
PubChem CID91297419
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine
SMILESCc1nc2n(n1)CC=CC(C)(C)C2
InChIInChI=1S/C10H15N3/c1-8-11-9-7-10(2,3)5-4-6-13(9)12-8/h4-5H,6-7H2,1-3H3
InChIKeyLZXQBXSURZLVOO-UHFFFAOYSA-N
XLogP1.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-Methyl-2,9-di(propan-2-yl)-5,8-dihydro-[1,2,4]triazolo[1,5-a]azepine
CID 58110023
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
CID 58163012
2-Methyl-5,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 68072987
3,5-Bis(but-3-enyl)-1-methyl-1,2,4-triazole
CID 70275704
2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 91185483
2,8-Dimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepin-8-amine
CID 91513834
7-methyl-2-propan-2-yl-7H-[1,2,4]triazolo[1,5-a]azepine
CID 132095364
3,5-dimethyl-1-[(Z)-pent-3-en-2-yl]-1,2,4-triazole
CID 138485688
CID 140576511
CID 140576511
3-Cyclohepta-1,4,6-trien-1-yl-4-methyl-5-(2-methylpent-4-en-2-yl)-1,2,4-triazole
CID 143307307
3-(4-Chlorocyclohepta-1,3,6-trien-1-yl)-1-(3,3-dimethylbutyl)-5-methyl-1,2,4-triazole
CID 143912405
2,8-Dimethyl-5,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 144045920

Frequently Asked Questions

What is the IUPAC name of 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine (CID 91297419) is 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine is Cc1nc2n(n1)CC=CC(C)(C)C2.
What is the InChIKey of 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is LZXQBXSURZLVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-8-11-9-7-10(2,3)5-4-6-13(9)12-8/h4-5H,6-7H2,1-3H3.
What are the key properties of 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine?
2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 177.25 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,8-trimethyl-5,9-dihydro-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 91297419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).