(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine

C15H26N4O — CID 58110008

IUPAC(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine
SMILESCO/N=C1/CCn2nc(C(C)C)nc2C(C)(C(C)C)C1
InChIInChI=1S/C15H26N4O/c1-10(2)13-16-14-15(5,11(3)4)9-12(18-20-6)7-8-19(14)17-13/h10-11H,7-9H2,1-6H3/b18-12-
InChIKeyQYZUQMCYKPACMY-PDGQHHTCSA-N
MW278.40 g/mol
LogP3.11
Rot. Bonds3

About (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine

(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine (PubChem CID 58110008) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine.

Molecular Properties

Compound Name(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine
PubChem CID58110008
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine
SMILESCO/N=C1/CCn2nc(C(C)C)nc2C(C)(C(C)C)C1
InChIInChI=1S/C15H26N4O/c1-10(2)13-16-14-15(5,11(3)4)9-12(18-20-6)7-8-19(14)17-13/h10-11H,7-9H2,1-6H3/b18-12-
InChIKeyQYZUQMCYKPACMY-PDGQHHTCSA-N
XLogP3.11
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine?
The IUPAC name of (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine (CID 58110008) is (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine.
What is the SMILES notation for (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine?
The canonical SMILES for (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine is CO/N=C1/CCn2nc(C(C)C)nc2C(C)(C(C)C)C1.
What is the InChIKey of (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine?
The InChIKey is QYZUQMCYKPACMY-PDGQHHTCSA-N. The full InChI is InChI=1S/C15H26N4O/c1-10(2)13-16-14-15(5,11(3)4)9-12(18-20-6)7-8-19(14)17-13/h10-11H,7-9H2,1-6H3/b18-12-.
What are the key properties of (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine?
(E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine has a molecular weight of 278.40 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-9-methyl-2,9-di(propan-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]azepin-7-imine is sourced from PubChem (CID 58110008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).