3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid

C10H11N3O3 — CID 135601397

IUPAC3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid
SMILESCc1c(CCC(=O)O)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H11N3O3/c1-6-7(2-3-8(14)15)4-13-9(6)10(16)11-5-12-13/h4-5H,2-3H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyAUROFQHPAPAYNM-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.35
Rot. Bonds3

About 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid

3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid (PubChem CID 135601397) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid
PubChem CID135601397
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid
SMILESCc1c(CCC(=O)O)cn2nc[nH]c(=O)c12
InChIInChI=1S/C10H11N3O3/c1-6-7(2-3-8(14)15)4-13-9(6)10(16)11-5-12-13/h4-5H,2-3H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyAUROFQHPAPAYNM-UHFFFAOYSA-N
XLogP0.35
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dimethylpyrrolo[2,1-f][1,2,4]triazin-4-ol
CID 135905369
2-(4-oxo-5,6,7,8-tetrahydro-[1,2,4]triazino[6,1-a]isoindol-3-yl)-N-propan-2-ylacetamide
CID 53014223
5-Isopropyl-4-oxo-1,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 135507618
5-Methyl-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 135601396
6-(2-Hydroxypropan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 135620568
6-(Hydroxymethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4(1H)-one
CID 136062604
5-ethyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 136120926
4-Hydroxy-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-propanoic acid methyl ester
CID 136372867
4-oxo-5-propyl-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 136396182
6-ethyl-5-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136487059
4-(6-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136929571
Methyl 12-oxo-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9-triene-4-carboxylate
CID 141515002

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid?
The IUPAC name of 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid (CID 135601397) is 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid.
What is the SMILES notation for 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid?
The canonical SMILES for 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid is Cc1c(CCC(=O)O)cn2nc[nH]c(=O)c12.
What is the InChIKey of 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid?
The InChIKey is AUROFQHPAPAYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6-7(2-3-8(14)15)4-13-9(6)10(16)11-5-12-13/h4-5H,2-3H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid?
3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid has a molecular weight of 221.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-6-yl)propanoic acid is sourced from PubChem (CID 135601397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).