2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C13H11N3O — CID 90102357

IUPAC2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C13H11N3O/c1-10-14-15-9-5-8-12(15)13(17)16(10)11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyNBGSDBVODYCRCQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.79
Rot. Bonds1

About 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90102357) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90102357
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C13H11N3O/c1-10-14-15-9-5-8-12(15)13(17)16(10)11-6-3-2-4-7-11/h2-9H,1H3
InChIKeyNBGSDBVODYCRCQ-UHFFFAOYSA-N
XLogP1.79
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90102357) is 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is NBGSDBVODYCRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-10-14-15-9-5-8-12(15)13(17)16(10)11-6-3-2-4-7-11/h2-9H,1H3.
What are the key properties of 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 225.25 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90102357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).