7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid

C9H8N4O4 — CID 137157966

IUPAC7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid
SMILESCC(=O)c1nc(C(=O)O)c2c(=O)[nH]c(C)nn12
InChIInChI=1S/C9H8N4O4/c1-3(14)7-11-5(9(16)17)6-8(15)10-4(2)12-13(6)7/h1-2H3,(H,16,17)(H,10,12,15)
InChIKeyMBRYDRBWVFLQSS-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.37
Rot. Bonds2

About 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid

7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid (PubChem CID 137157966) has the molecular formula C9H8N4O4 and a molecular weight of 236.19 g/mol. Its IUPAC name is 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid
PubChem CID137157966
Molecular FormulaC9H8N4O4
Molecular Weight236.19 g/mol
Exact Mass236.05
IUPAC Name7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid
SMILESCC(=O)c1nc(C(=O)O)c2c(=O)[nH]c(C)nn12
InChIInChI=1S/C9H8N4O4/c1-3(14)7-11-5(9(16)17)6-8(15)10-4(2)12-13(6)7/h1-2H3,(H,16,17)(H,10,12,15)
InChIKeyMBRYDRBWVFLQSS-UHFFFAOYSA-N
XLogP-0.37
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid?
The IUPAC name of 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid (CID 137157966) is 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid.
What is the SMILES notation for 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid?
The canonical SMILES for 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid is CC(=O)c1nc(C(=O)O)c2c(=O)[nH]c(C)nn12.
What is the InChIKey of 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid?
The InChIKey is MBRYDRBWVFLQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4/c1-3(14)7-11-5(9(16)17)6-8(15)10-4(2)12-13(6)7/h1-2H3,(H,16,17)(H,10,12,15).
What are the key properties of 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid?
7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid has a molecular weight of 236.19 g/mol, XLogP of -0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazine-5-carboxylic acid is sourced from PubChem (CID 137157966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).