(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde

C19H16N4O2 — CID 135737693

IUPAC(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde
SMILESCn1cc([C@@H]2C(=O)NC(c3ccccc3)=NN2C=O)c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-22-11-15(14-9-5-6-10-16(14)22)17-19(25)20-18(21-23(17)12-24)13-7-3-2-4-8-13/h2-12,17H,1H3,(H,20,21,25)/t17-/m1/s1
InChIKeyJCPNQHQKFCCSOL-QGZVFWFLSA-N
MW332.36 g/mol
LogP2.17
Rot. Bonds3

About (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde

(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde (PubChem CID 135737693) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde.

Molecular Properties

Compound Name(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde
PubChem CID135737693
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde
SMILESCn1cc([C@@H]2C(=O)NC(c3ccccc3)=NN2C=O)c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-22-11-15(14-9-5-6-10-16(14)22)17-19(25)20-18(21-23(17)12-24)13-7-3-2-4-8-13/h2-12,17H,1H3,(H,20,21,25)/t17-/m1/s1
InChIKeyJCPNQHQKFCCSOL-QGZVFWFLSA-N
XLogP2.17
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(6S)-1-benzoyl-6-(1-methylindol-3-yl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
CID 135589728
3-(indigol-1-yl)-4-(1-methylindol-3-yl)pyrrolidine-2,5-dione
CID 140506377
ethyl 6-(1-methylindol-3-yl)-5-oxo-4,6-dihydro-1,2,4-triazine-1-carboxylate
CID 137224471
3-[(5S)-3-(4-chlorophenyl)-4-hydroxy-6-phenyl-5H-1,2,4-triazin-5-yl]-1-methylindole
CID 7225530
1-[(3R)-3-(1-methylindol-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 949213
(3R)-3-(1-methylindol-3-yl)-2,3-dihydroisoindol-1-one
CID 53348652
(1S,8R,9S)-4-benzyl-8-(1-methylindol-3-yl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51566042
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
(4E)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)-1-propylpyrrolidine-2,3-dione
CID 108650292
4-(1-methylindol-3-yl)-3-phenyl-1,2-dihydropyrrol-5-one
CID 134136349
1-ethyl-4-(1-methylindol-3-yl)imidazolidin-2-one
CID 116981002

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The IUPAC name of (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde (CID 135737693) is (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde.
What is the SMILES notation for (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The canonical SMILES for (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde is Cn1cc([C@@H]2C(=O)NC(c3ccccc3)=NN2C=O)c2ccccc21.
What is the InChIKey of (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde?
The InChIKey is JCPNQHQKFCCSOL-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-22-11-15(14-9-5-6-10-16(14)22)17-19(25)20-18(21-23(17)12-24)13-7-3-2-4-8-13/h2-12,17H,1H3,(H,20,21,25)/t17-/m1/s1.
What are the key properties of (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde?
(6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde has a molecular weight of 332.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1-methylindol-3-yl)-5-oxo-3-phenyl-4,6-dihydro-1,2,4-triazine-1-carbaldehyde is sourced from PubChem (CID 135737693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).