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

C21H17N7O2 — CID 27374214

IUPAC3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccccc4)no3)cnc21
InChIInChI=1S/C21H17N7O2/c1-14-7-5-6-10-16(14)11-28-20-18(24-26-28)21(29)27(13-22-20)12-17-23-19(25-30-17)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3
InChIKeyGXVWGAFXTSTNLO-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.44
Rot. Bonds5

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

3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 27374214) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID27374214
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccccc4)no3)cnc21
InChIInChI=1S/C21H17N7O2/c1-14-7-5-6-10-16(14)11-28-20-18(24-26-28)21(29)27(13-22-20)12-17-23-19(25-30-17)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3
InChIKeyGXVWGAFXTSTNLO-UHFFFAOYSA-N
XLogP2.44
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methyl]-6-[(3-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one (CID 27374214) is 3-[(2-methylphenyl)methyl]-6-[(3-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-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1Cn1nnc2c(=O)n(Cc3nc(-c4ccccc4)no3)cnc21.
What is the InChIKey of 3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GXVWGAFXTSTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-14-7-5-6-10-16(14)11-28-20-18(24-26-28)21(29)27(13-22-20)12-17-23-19(25-30-17)15-8-3-2-4-9-15/h2-10,13H,11-12H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 399.41 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methyl]-6-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 27374214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).