5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one

C12H12N4O — CID 11528712

IUPAC5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NN=CC(Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C12H12N4O/c17-12-15-9(7-14-16-12)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6-7,9,13H,5H2,(H2,15,16,17)
InChIKeyXPAOFZLUEPSPFP-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.38
Rot. Bonds2

About 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one

5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 11528712) has the molecular formula C12H12N4O and a molecular weight of 228.26 g/mol. Its IUPAC name is 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID11528712
Molecular FormulaC12H12N4O
Molecular Weight228.26 g/mol
Exact Mass228.10
IUPAC Name5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NN=CC(Cc2c[nH]c3ccccc23)N1
InChIInChI=1S/C12H12N4O/c17-12-15-9(7-14-16-12)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6-7,9,13H,5H2,(H2,15,16,17)
InChIKeyXPAOFZLUEPSPFP-UHFFFAOYSA-N
XLogP1.38
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(3S,6S,9R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-9-(sulfanylmethyl)-1,4,7-triazonane-2,5,8-trione
CID 58652472
(5R)-5-(1H-indol-3-ylmethyl)-3-(naphthalen-1-ylmethyl)imidazolidine-2,4-dione
CID 2114779
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
1H-indol-3-ylmethyl(dimethyl)azanium chloride
CID 45033090
(3R)-3-(1H-indol-3-ylmethyl)-3H-1,4-benzodiazepine
CID 71352644
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(5S)-5-(1H-indol-3-ylmethyl)-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 2615738
3-ethyl-1H-indole;methanamine
CID 142222050

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 11528712) is 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one is O=C1NN=CC(Cc2c[nH]c3ccccc23)N1.
What is the InChIKey of 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is XPAOFZLUEPSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c17-12-15-9(7-14-16-12)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6-7,9,13H,5H2,(H2,15,16,17).
What are the key properties of 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one?
5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 228.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-3-ylmethyl)-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 11528712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).