5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H19N7O2 — CID 166760296

IUPAC5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2ccnnc2)c2nn(CC3CCCO3)c(=O)n12
InChIInChI=1S/C20H19N7O2/c21-19-24-17(13-5-2-1-3-6-13)16(14-8-9-22-23-11-14)18-25-26(20(28)27(18)19)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H2,21,24)
InChIKeyVDQQCJPZZMGSFA-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.78
Rot. Bonds4

About 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760296) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760296
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2ccnnc2)c2nn(CC3CCCO3)c(=O)n12
InChIInChI=1S/C20H19N7O2/c21-19-24-17(13-5-2-1-3-6-13)16(14-8-9-22-23-11-14)18-25-26(20(28)27(18)19)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H2,21,24)
InChIKeyVDQQCJPZZMGSFA-UHFFFAOYSA-N
XLogP1.78
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760296) is 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(-c2ccnnc2)c2nn(CC3CCCO3)c(=O)n12.
What is the InChIKey of 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VDQQCJPZZMGSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c21-19-24-17(13-5-2-1-3-6-13)16(14-8-9-22-23-11-14)18-25-26(20(28)27(18)19)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H2,21,24).
What are the key properties of 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 389.42 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(oxolan-2-ylmethyl)-7-phenyl-8-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).