1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone

C16H18N4O — CID 13457992

IUPAC1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone
SMILESCC(=O)N1NC(CC(C)C)=Nc2cnc3ccccc3c21
InChIInChI=1S/C16H18N4O/c1-10(2)8-15-18-14-9-17-13-7-5-4-6-12(13)16(14)20(19-15)11(3)21/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyFIKDLGYQSHQAIV-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.18
Rot. Bonds2

About 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone

1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone (PubChem CID 13457992) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone
PubChem CID13457992
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone
SMILESCC(=O)N1NC(CC(C)C)=Nc2cnc3ccccc3c21
InChIInChI=1S/C16H18N4O/c1-10(2)8-15-18-14-9-17-13-7-5-4-6-12(13)16(14)20(19-15)11(3)21/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyFIKDLGYQSHQAIV-UHFFFAOYSA-N
XLogP3.18
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone (CID 13457992) is 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone is CC(=O)N1NC(CC(C)C)=Nc2cnc3ccccc3c21.
What is the InChIKey of 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone?
The InChIKey is FIKDLGYQSHQAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)8-15-18-14-9-17-13-7-5-4-6-12(13)16(14)20(19-15)11(3)21/h4-7,9-10H,8H2,1-3H3,(H,18,19).
What are the key properties of 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone?
1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone has a molecular weight of 282.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)-2H-[1,2,4]triazino[5,6-c]quinolin-1-yl]ethanone is sourced from PubChem (CID 13457992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).