9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine

C15H25N3 — CID 58110006

IUPAC9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESC=C1CCn2nc(C(C)C)nc2C(C)(C(C)C)C1
InChIInChI=1S/C15H25N3/c1-10(2)13-16-14-15(6,11(3)4)9-12(5)7-8-18(14)17-13/h10-11H,5,7-9H2,1-4,6H3
InChIKeyYFWCQBPBTDQDGM-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.67
Rot. Bonds2

About 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine

9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine (PubChem CID 58110006) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine.

Molecular Properties

Compound Name9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
PubChem CID58110006
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine
SMILESC=C1CCn2nc(C(C)C)nc2C(C)(C(C)C)C1
InChIInChI=1S/C15H25N3/c1-10(2)13-16-14-15(6,11(3)4)9-12(5)7-8-18(14)17-13/h10-11H,5,7-9H2,1-4,6H3
InChIKeyYFWCQBPBTDQDGM-UHFFFAOYSA-N
XLogP3.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.67
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-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The IUPAC name of 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine (CID 58110006) is 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine.
What is the SMILES notation for 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The canonical SMILES for 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine is C=C1CCn2nc(C(C)C)nc2C(C)(C(C)C)C1.
What is the InChIKey of 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
The InChIKey is YFWCQBPBTDQDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-10(2)13-16-14-15(6,11(3)4)9-12(5)7-8-18(14)17-13/h10-11H,5,7-9H2,1-4,6H3.
What are the key properties of 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine?
9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine has a molecular weight of 247.39 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-methylidene-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepine is sourced from PubChem (CID 58110006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).