3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

C22H16F3N7O3 — CID 45499196

IUPAC3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cnc21
InChIInChI=1S/C22H16F3N7O3/c1-13-4-2-3-5-15(13)10-32-20-18(28-30-32)21(33)31(12-26-20)11-17-27-19(29-35-17)14-6-8-16(9-7-14)34-22(23,24)25/h2-9,12H,10-11H2,1H3
InChIKeyXHOGNHLFPDEYJC-UHFFFAOYSA-N
MW483.41 g/mol
LogP3.34
Rot. Bonds6

About 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one

3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 45499196) has the molecular formula C22H16F3N7O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID45499196
Molecular FormulaC22H16F3N7O3
Molecular Weight483.41 g/mol
Exact Mass483.13
IUPAC Name3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cnc21
InChIInChI=1S/C22H16F3N7O3/c1-13-4-2-3-5-15(13)10-32-20-18(28-30-32)21(33)31(12-26-20)11-17-27-19(29-35-17)14-6-8-16(9-7-14)34-22(23,24)25/h2-9,12H,10-11H2,1H3
InChIKeyXHOGNHLFPDEYJC-UHFFFAOYSA-N
XLogP3.34
TPSA113.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one (CID 45499196) is 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)cnc21.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XHOGNHLFPDEYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O3/c1-13-4-2-3-5-15(13)10-32-20-18(28-30-32)21(33)31(12-26-20)11-17-27-19(29-35-17)14-6-8-16(9-7-14)34-22(23,24)25/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 483.41 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-6-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 45499196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).