5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

C24H21N8O2+ — CID 166760556

IUPAC5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2[nH+]c(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(C)c3[nH]ncc3c2)c([2H])c1[2H]
InChIInChI=1S/C24H20N8O2/c1-13-8-16(9-17-10-27-29-20(13)17)19-21(15-6-4-3-5-7-15)28-23(25)32-22(19)30-31(24(32)33)11-18-14(2)34-12-26-18/h3-10,12H,11H2,1-2H3,(H2,25,28)(H,27,29)/p+1/i3D,4D,5D,6D,7D
InChIKeyAGAOWKARFSSGOJ-DKFMXDSJSA-O
MW458.52 g/mol
LogP2.76
Rot. Bonds4

About 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one

5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760556) has the molecular formula C24H21N8O2+ and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.

Molecular Properties

Compound Name5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760556
Molecular FormulaC24H21N8O2+
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILES[2H]c1c([2H])c([2H])c(-c2[nH+]c(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(C)c3[nH]ncc3c2)c([2H])c1[2H]
InChIInChI=1S/C24H20N8O2/c1-13-8-16(9-17-10-27-29-20(13)17)19-21(15-6-4-3-5-7-15)28-23(25)32-22(19)30-31(24(32)33)11-18-14(2)34-12-26-18/h3-10,12H,11H2,1-2H3,(H2,25,28)(H,27,29)/p+1/i3D,4D,5D,6D,7D
InChIKeyAGAOWKARFSSGOJ-DKFMXDSJSA-O
XLogP2.76
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The IUPAC name of 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760556) is 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one.
What is the SMILES notation for 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The canonical SMILES for 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is [2H]c1c([2H])c([2H])c(-c2[nH+]c(N)n3c(=O)n(Cc4ncoc4C)nc3c2-c2cc(C)c3[nH]ncc3c2)c([2H])c1[2H].
What is the InChIKey of 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is AGAOWKARFSSGOJ-DKFMXDSJSA-O. The full InChI is InChI=1S/C24H20N8O2/c1-13-8-16(9-17-10-27-29-20(13)17)19-21(15-6-4-3-5-7-15)28-23(25)32-22(19)30-31(24(32)33)11-18-14(2)34-12-26-18/h3-10,12H,11H2,1-2H3,(H2,25,28)(H,27,29)/p+1/i3D,4D,5D,6D,7D.
What are the key properties of 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 458.52 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).