3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one

C12H16N4O — CID 13374639

IUPAC3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
SMILESC#CCN1CCn2c1nnc(C(C)(C)C)c2=O
InChIInChI=1S/C12H16N4O/c1-5-6-15-7-8-16-10(17)9(12(2,3)4)13-14-11(15)16/h1H,6-8H2,2-4H3
InChIKeyYZPRZRPLZFJPDC-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.39
Rot. Bonds1

About 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one

3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one (PubChem CID 13374639) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
PubChem CID13374639
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
SMILESC#CCN1CCn2c1nnc(C(C)(C)C)c2=O
InChIInChI=1S/C12H16N4O/c1-5-6-15-7-8-16-10(17)9(12(2,3)4)13-14-11(15)16/h1H,6-8H2,2-4H3
InChIKeyYZPRZRPLZFJPDC-UHFFFAOYSA-N
XLogP0.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one (CID 13374639) is 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one is C#CCN1CCn2c1nnc(C(C)(C)C)c2=O.
What is the InChIKey of 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
The InChIKey is YZPRZRPLZFJPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-5-6-15-7-8-16-10(17)9(12(2,3)4)13-14-11(15)16/h1H,6-8H2,2-4H3.
What are the key properties of 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one has a molecular weight of 232.29 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-prop-2-ynyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 13374639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).