3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one

C10H13F3N4O3S — CID 13374689

IUPAC3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2n(c1=O)CCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3S/c1-9(2,3)6-7(18)16-4-5-17(8(16)15-14-6)21(19,20)10(11,12)13/h4-5H2,1-3H3
InChIKeyZIVVHXHTDUJHTK-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.61
Rot. Bonds1

About 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one

3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one (PubChem CID 13374689) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
PubChem CID13374689
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nnc2n(c1=O)CCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O3S/c1-9(2,3)6-7(18)16-4-5-17(8(16)15-14-6)21(19,20)10(11,12)13/h4-5H2,1-3H3
InChIKeyZIVVHXHTDUJHTK-UHFFFAOYSA-N
XLogP0.61
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Tert-butyl-8-methylsulfonyl-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one
CID 13374688

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
The IUPAC name of 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one (CID 13374689) is 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one is CC(C)(C)c1nnc2n(c1=O)CCN2S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
The InChIKey is ZIVVHXHTDUJHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c1-9(2,3)6-7(18)16-4-5-17(8(16)15-14-6)21(19,20)10(11,12)13/h4-5H2,1-3H3.
What are the key properties of 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one?
3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one has a molecular weight of 326.30 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-(trifluoromethylsulfonyl)-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-4-one is sourced from PubChem (CID 13374689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).