3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C13H16N4O2S — CID 107783707

IUPAC3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)Cc1ccc(Sc2nc(=O)c(=O)[nH]n2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-8(14)7-9-3-5-10(6-4-9)20-13-15-11(18)12(19)16-17(13)2/h3-6,8H,7,14H2,1-2H3,(H,16,19)
InChIKeyDSQGWBDZMBNIRF-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.51
Rot. Bonds4

About 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107783707) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107783707
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)Cc1ccc(Sc2nc(=O)c(=O)[nH]n2C)cc1
InChIInChI=1S/C13H16N4O2S/c1-8(14)7-9-3-5-10(6-4-9)20-13-15-11(18)12(19)16-17(13)2/h3-6,8H,7,14H2,1-2H3,(H,16,19)
InChIKeyDSQGWBDZMBNIRF-UHFFFAOYSA-N
XLogP0.51
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
3-(3-aminobutylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784417
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783315
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-[5-(2-aminobutyl)pyrimidin-2-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783712
3-(2-amino-3-propan-2-yloxyphenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785695
3-[3-(aminomethyl)-5-fluorophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783367
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propan-2-amine
CID 63819294
3-(5-aminohexylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107784559
3-[2-(1-hydroxyethyl)-3-methoxyphenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783589
3-[3-fluoro-5-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783563

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107783707) is 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(N)Cc1ccc(Sc2nc(=O)c(=O)[nH]n2C)cc1.
What is the InChIKey of 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is DSQGWBDZMBNIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-8(14)7-9-3-5-10(6-4-9)20-13-15-11(18)12(19)16-17(13)2/h3-6,8H,7,14H2,1-2H3,(H,16,19).
What are the key properties of 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 292.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107783707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).