3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole

C16H19N9O — CID 121320506

IUPAC3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1nnc2c(-c3ccnn3C)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H19N9O/c1-9-10(22-26-21-9)8-25-14-13(20-23-25)12(11-6-7-17-24(11)5)18-15(19-14)16(2,3)4/h6-7H,8H2,1-5H3
InChIKeyFIYQFMUAQKYRRH-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.66
Rot. Bonds3

About 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole

3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 121320506) has the molecular formula C16H19N9O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
PubChem CID121320506
Molecular FormulaC16H19N9O
Molecular Weight353.39 g/mol
Exact Mass353.17
IUPAC Name3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1nnc2c(-c3ccnn3C)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H19N9O/c1-9-10(22-26-21-9)8-25-14-13(20-23-25)12(11-6-7-17-24(11)5)18-15(19-14)16(2,3)4/h6-7H,8H2,1-5H3
InChIKeyFIYQFMUAQKYRRH-UHFFFAOYSA-N
XLogP1.66
TPSA113.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole (CID 121320506) is 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole is Cc1nonc1Cn1nnc2c(-c3ccnn3C)nc(C(C)(C)C)nc21.
What is the InChIKey of 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is FIYQFMUAQKYRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9O/c1-9-10(22-26-21-9)8-25-14-13(20-23-25)12(11-6-7-17-24(11)5)18-15(19-14)16(2,3)4/h6-7H,8H2,1-5H3.
What are the key properties of 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole?
3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 353.39 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-tert-butyl-7-(2-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 121320506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).