1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate

C7H13N3O2 — CID 23279308

IUPAC1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate
SMILESCC(C)N1C(=O)[N+](C)(C)N=C1[O-]
InChIInChI=1S/C7H13N3O2/c1-5(2)9-6(11)8-10(3,4)7(9)12/h5H,1-4H3
InChIKeyTZTVVUVYESSEAI-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.46
Rot. Bonds1

About 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate

1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate (PubChem CID 23279308) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate.

Molecular Properties

Compound Name1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate
PubChem CID23279308
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Name1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate
SMILESCC(C)N1C(=O)[N+](C)(C)N=C1[O-]
InChIInChI=1S/C7H13N3O2/c1-5(2)9-6(11)8-10(3,4)7(9)12/h5H,1-4H3
InChIKeyTZTVVUVYESSEAI-UHFFFAOYSA-N
XLogP-0.46
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.46
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate?
The IUPAC name of 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate (CID 23279308) is 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate.
What is the SMILES notation for 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate?
The canonical SMILES for 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate is CC(C)N1C(=O)[N+](C)(C)N=C1[O-].
What is the InChIKey of 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate?
The InChIKey is TZTVVUVYESSEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-5(2)9-6(11)8-10(3,4)7(9)12/h5H,1-4H3.
What are the key properties of 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate?
1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate has a molecular weight of 171.20 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-5-oxo-4-propan-2-yl-1,2,4-triazol-1-ium-3-olate is sourced from PubChem (CID 23279308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).