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

C24H21N8O2+ — CID 166760498

IUPAC5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(C)c4[nH]ncc4c3)c(-c3ccccc3)[nH+]c(N)n2c1=O
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
InChIKeyAGAOWKARFSSGOJ-UHFFFAOYSA-O
MW453.49 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-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (PubChem CID 166760498) has the molecular formula C24H21N8O2+ and a molecular weight of 453.49 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-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
PubChem CID166760498
Molecular FormulaC24H21N8O2+
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(C)c4[nH]ncc4c3)c(-c3ccccc3)[nH+]c(N)n2c1=O
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
InChIKeyAGAOWKARFSSGOJ-UHFFFAOYSA-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 ≤ 500453.49
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-phenyl-[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-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one (CID 166760498) is 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[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-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is Cc1ocnc1Cn1nc2c(-c3cc(C)c4[nH]ncc4c3)c(-c3ccccc3)[nH+]c(N)n2c1=O.
What is the InChIKey of 5-amino-8-(7-methyl-1H-indazol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one?
The InChIKey is AGAOWKARFSSGOJ-UHFFFAOYSA-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.
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-phenyl-[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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one has a molecular weight of 453.49 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-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-6-ium-3-one is sourced from PubChem (CID 166760498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).