(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one

C21H20N4O2 — CID 135737691

IUPAC(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
SMILESCC(C)C(=O)N1N=C(c2ccccc2)NC(=O)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N4O2/c1-13(2)21(27)25-18(16-12-22-17-11-7-6-10-15(16)17)20(26)23-19(24-25)14-8-4-3-5-9-14/h3-13,18,22H,1-2H3,(H,23,24,26)/t18-/m1/s1
InChIKeySKGWPIMFTILESS-GOSISDBHSA-N
MW360.42 g/mol
LogP3.19
Rot. Bonds3

About (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one

(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one (PubChem CID 135737691) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
PubChem CID135737691
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one
SMILESCC(C)C(=O)N1N=C(c2ccccc2)NC(=O)[C@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C21H20N4O2/c1-13(2)21(27)25-18(16-12-22-17-11-7-6-10-15(16)17)20(26)23-19(24-25)14-8-4-3-5-9-14/h3-13,18,22H,1-2H3,(H,23,24,26)/t18-/m1/s1
InChIKeySKGWPIMFTILESS-GOSISDBHSA-N
XLogP3.19
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
The IUPAC name of (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one (CID 135737691) is (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one is CC(C)C(=O)N1N=C(c2ccccc2)NC(=O)[C@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
The InChIKey is SKGWPIMFTILESS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13(2)21(27)25-18(16-12-22-17-11-7-6-10-15(16)17)20(26)23-19(24-25)14-8-4-3-5-9-14/h3-13,18,22H,1-2H3,(H,23,24,26)/t18-/m1/s1.
What are the key properties of (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one?
(6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one has a molecular weight of 360.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1H-indol-3-yl)-1-(2-methylpropanoyl)-3-phenyl-4,6-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 135737691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).