4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate

C10H19N3O2 — CID 134861985

IUPAC4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
SMILESCC[N+]1(CC)N=C([O-])N(C(C)(C)C)C1=O
InChIInChI=1S/C10H19N3O2/c1-6-13(7-2)9(15)12(8(14)11-13)10(3,4)5/h6-7H2,1-5H3
InChIKeyKIADHDZVEUXARJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.71
Rot. Bonds2

About 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate

4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate (PubChem CID 134861985) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate.

Molecular Properties

Compound Name4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
PubChem CID134861985
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
SMILESCC[N+]1(CC)N=C([O-])N(C(C)(C)C)C1=O
InChIInChI=1S/C10H19N3O2/c1-6-13(7-2)9(15)12(8(14)11-13)10(3,4)5/h6-7H2,1-5H3
InChIKeyKIADHDZVEUXARJ-UHFFFAOYSA-N
XLogP0.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(Diethylamino)-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
CID 6711185
2-Tert-butyl-4-ethyl-5-(fluoromethyl)-1,2,4-triazol-3-one
CID 164708132
4-Tert-butyl-1,1-dimethyl-5-oxo-1,2,4-triazol-1-ium-3-olate
CID 13610616
3-Tert-butyl-4-oxo-1,3-diaza-5-azoniaspiro[4.5]dec-1-en-2-olate
CID 24197899
2,4-Di(propan-2-yl)-1,2,4-triazol-3-one
CID 58247782
2,4-Ditert-butyl-1,2,4-triazol-3-one
CID 58247891
2-Butan-2-yl-4-propan-2-yl-1,2,4-triazol-3-one
CID 58691480
4-(2,2-Dimethylpropyl)-2-ethyl-1,2,4-triazol-3-one
CID 59175719
2-Butan-2-yl-4-tert-butyl-1,2,4-triazol-3-one
CID 124088360
2-[(2S)-butan-2-yl]-4-tert-butyl-1,2,4-triazol-3-one
CID 124088366
4-Tert-butyl-2-propyl-1,2,4-triazol-3-one
CID 124088370
2-[(2R)-butan-2-yl]-4-tert-butyl-1,2,4-triazol-3-one
CID 124088377

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
The IUPAC name of 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate (CID 134861985) is 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate.
What is the SMILES notation for 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
The canonical SMILES for 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate is CC[N+]1(CC)N=C([O-])N(C(C)(C)C)C1=O.
What is the InChIKey of 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
The InChIKey is KIADHDZVEUXARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-6-13(7-2)9(15)12(8(14)11-13)10(3,4)5/h6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate?
4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate has a molecular weight of 213.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1-diethyl-5-oxo-1,2,4-triazol-1-ium-3-olate is sourced from PubChem (CID 134861985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).