(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one

C25H20N4O2 — CID 135589728

IUPAC(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
SMILESCn1cc([C@H]2C(=O)NC(c3ccccc3)=NN2C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H20N4O2/c1-28-16-20(19-14-8-9-15-21(19)28)22-24(30)26-23(17-10-4-2-5-11-17)27-29(22)25(31)18-12-6-3-7-13-18/h2-16,22H,1H3,(H,26,27,30)/t22-/m0/s1
InChIKeyJJWYXHWYBWDXCK-QFIPXVFZSA-N
MW408.46 g/mol
LogP3.85
Rot. Bonds3

About (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one

(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one (PubChem CID 135589728) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
PubChem CID135589728
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
SMILESCn1cc([C@H]2C(=O)NC(c3ccccc3)=NN2C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C25H20N4O2/c1-28-16-20(19-14-8-9-15-21(19)28)22-24(30)26-23(17-10-4-2-5-11-17)27-29(22)25(31)18-12-6-3-7-13-18/h2-16,22H,1H3,(H,26,27,30)/t22-/m0/s1
InChIKeyJJWYXHWYBWDXCK-QFIPXVFZSA-N
XLogP3.85
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one with MolForge

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Related Compounds

(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde
CID 135737693
ethyl 6-(1-methylindol-3-yl)-5-oxo-4,6-dihydro-1,2,4-triazine-1-carboxylate
CID 137224471
1-[(3R)-3-(1-methylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 949213
3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole
CID 7225530
trans-(1R,2R)-2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289453
2-(1-methylindol-3-yl)cyclopropane-1-carboxylic acid
CID 67289450
3-(indigol-1-yl)-4-(1-methylindol-3-yl)pyrrolidine-2,5-dione
CID 140506377
(1S,2S)-N-methyl-1-(1-methylindol-3-yl)-3-oxo-N-phenyl-1,2-dihydroindene-2-carboxamide
CID 139048963
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(1-methylindol-3-yl)-1-phenylpyrrolidine-2,3-dione
CID 108605681
1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3649891
1-acetyl-6-[5-[1-acetyl-3-(4-chlorophenyl)-5-oxo-4,6-dihydro-1,2,4-triazin-6-yl]-1-methylpyrrol-2-yl]-3-(4-chlorophenyl)-4,6-dihydro-1,2,4-triazin-5-one
CID 135415259
(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
The IUPAC name of (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one (CID 135589728) is (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one is Cn1cc([C@H]2C(=O)NC(c3ccccc3)=NN2C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
The InChIKey is JJWYXHWYBWDXCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20N4O2/c1-28-16-20(19-14-8-9-15-21(19)28)22-24(30)26-23(17-10-4-2-5-11-17)27-29(22)25(31)18-12-6-3-7-13-18/h2-16,22H,1H3,(H,26,27,30)/t22-/m0/s1.
What are the key properties of (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one has a molecular weight of 408.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 135589728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).