6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one

C10H12F3N5O2 — CID 138028966

IUPAC6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCC(O)(Cn1cnc2c(nnn2C)c1=O)C(F)(F)F
InChIInChI=1S/C10H12F3N5O2/c1-3-9(20,10(11,12)13)4-18-5-14-7-6(8(18)19)15-16-17(7)2/h5,20H,3-4H2,1-2H3
InChIKeyUKWBSNRGQHMVFR-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.23
Rot. Bonds3

About 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one

6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 138028966) has the molecular formula C10H12F3N5O2 and a molecular weight of 291.23 g/mol. Its IUPAC name is 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID138028966
Molecular FormulaC10H12F3N5O2
Molecular Weight291.23 g/mol
Exact Mass291.09
IUPAC Name6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one
SMILESCCC(O)(Cn1cnc2c(nnn2C)c1=O)C(F)(F)F
InChIInChI=1S/C10H12F3N5O2/c1-3-9(20,10(11,12)13)4-18-5-14-7-6(8(18)19)15-16-17(7)2/h5,20H,3-4H2,1-2H3
InChIKeyUKWBSNRGQHMVFR-UHFFFAOYSA-N
XLogP0.23
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-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-cyclopropyl-6-[2-hydroxy-2-(trifluoromethyl)pentyl]triazolo[4,5-d]pyrimidin-7-one
CID 167945549
2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25284271
N-(4-acetamidophenyl)-2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25284277
6-[(5-ethyl-3-methyl-1,2-oxazol-4-yl)methyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one
CID 146077602
N-benzyl-2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25284279
N-[(2-chlorophenyl)methyl]-2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 25284282
7-(hydroxymethyl)-3-methylimidazo[4,5-d]triazin-4-one
CID 15421911
3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one
CID 167821979
2-(3-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42109652
2-(3-ethyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43936078
3-bromo-5-(2-hydroxy-2-methylpropyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110932658
methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
CID 7476151

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one (CID 138028966) is 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one is CCC(O)(Cn1cnc2c(nnn2C)c1=O)C(F)(F)F.
What is the InChIKey of 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is UKWBSNRGQHMVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O2/c1-3-9(20,10(11,12)13)4-18-5-14-7-6(8(18)19)15-16-17(7)2/h5,20H,3-4H2,1-2H3.
What are the key properties of 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one?
6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 291.23 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-(trifluoromethyl)butyl]-3-methyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 138028966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).