4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid

C11H13N3O3 — CID 136929571

IUPAC4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
SMILESCc1cc2c(=O)[nH]c(CCCC(=O)O)nn2c1
InChIInChI=1S/C11H13N3O3/c1-7-5-8-11(17)12-9(13-14(8)6-7)3-2-4-10(15)16/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,17)
InChIKeyKLMCKWCCQINDIJ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.74
Rot. Bonds4

About 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid

4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid (PubChem CID 136929571) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
PubChem CID136929571
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
SMILESCc1cc2c(=O)[nH]c(CCCC(=O)O)nn2c1
InChIInChI=1S/C11H13N3O3/c1-7-5-8-11(17)12-9(13-14(8)6-7)3-2-4-10(15)16/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,17)
InChIKeyKLMCKWCCQINDIJ-UHFFFAOYSA-N
XLogP0.74
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid with MolForge

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Related Compounds

5-Methylpyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
CID 135742071
Surugapyrrole A
CID 70678746
(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetic acid
CID 6625489
N-methyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 45106475
4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)butanoic acid
CID 118498347
2-(4-fluorophenyl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136633225
4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136930768
4-(6-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136930840
2-tert-butyl-6-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049020
6-fluoro-2-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128215
2-ethyl-6-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128225
2-(aminomethyl)-6-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145286884

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
The IUPAC name of 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid (CID 136929571) is 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid.
What is the SMILES notation for 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
The canonical SMILES for 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid is Cc1cc2c(=O)[nH]c(CCCC(=O)O)nn2c1.
What is the InChIKey of 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
The InChIKey is KLMCKWCCQINDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-5-8-11(17)12-9(13-14(8)6-7)3-2-4-10(15)16/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,17).
What are the key properties of 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid?
4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid is sourced from PubChem (CID 136929571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).