2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

C15H13N5O — CID 155905088

IUPAC2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESC[C@H](N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C15H13N5O/c1-10(17)14-18-19-8-7-11(9-16)13(19)15(21)20(14)12-5-3-2-4-6-12/h2-8,10H,17H2,1H3/t10-/m0/s1
InChIKeyZNEOCJMEHFSZRY-JTQLQIEISA-N
MW279.30 g/mol
LogP1.38
Rot. Bonds2

About 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile

2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 155905088) has the molecular formula C15H13N5O and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
PubChem CID155905088
Molecular FormulaC15H13N5O
Molecular Weight279.30 g/mol
Exact Mass279.11
IUPAC Name2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
SMILESC[C@H](N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C15H13N5O/c1-10(17)14-18-19-8-7-11(9-16)13(19)15(21)20(14)12-5-3-2-4-6-12/h2-8,10H,17H2,1H3/t10-/m0/s1
InChIKeyZNEOCJMEHFSZRY-JTQLQIEISA-N
XLogP1.38
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The IUPAC name of 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile (CID 155905088) is 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is C[C@H](N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
The InChIKey is ZNEOCJMEHFSZRY-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13N5O/c1-10(17)14-18-19-8-7-11(9-16)13(19)15(21)20(14)12-5-3-2-4-6-12/h2-8,10H,17H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile?
2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 155905088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).