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

C12H15N5O2S — CID 107785267

IUPAC2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)ccn1
InChIInChI=1S/C12H15N5O2S/c1-3-5-13-9-7-8(4-6-14-9)20-12-15-10(18)11(19)16-17(12)2/h4,6-7H,3,5H2,1-2H3,(H,13,14)(H,16,19)
InChIKeyAVDYBUWCROUEII-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.84
Rot. Bonds5

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

2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785267) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
PubChem CID107785267
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
SMILESCCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)ccn1
InChIInChI=1S/C12H15N5O2S/c1-3-5-13-9-7-8(4-6-14-9)20-12-15-10(18)11(19)16-17(12)2/h4,6-7H,3,5H2,1-2H3,(H,13,14)(H,16,19)
InChIKeyAVDYBUWCROUEII-UHFFFAOYSA-N
XLogP0.84
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-methyl-3-[6-(propylamino)pyrimidin-4-yl]sulfanyl-1H-1,2,4-triazine-5,6-dione
CID 107785258
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyridin-2-amine
CID 113368229
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
3-[6-(ethylamino)-2-methylpyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785263
3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785259
3-[4-(2-aminopropyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783707
4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-N-propylpyridin-2-amine
CID 102926949
3-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001159
3-[4-[(cyclopropylamino)methyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783315
N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridin-2-amine
CID 104605019
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
2-methyl-3-[[3-methyl-5-(methylaminomethyl)-2-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione
CID 107783313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione (CID 107785267) is 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione is CCCNc1cc(Sc2nc(=O)c(=O)[nH]n2C)ccn1.
What is the InChIKey of 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione?
The InChIKey is AVDYBUWCROUEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-3-5-13-9-7-8(4-6-14-9)20-12-15-10(18)11(19)16-17(12)2/h4,6-7H,3,5H2,1-2H3,(H,13,14)(H,16,19).
What are the key properties of 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione?
2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione has a molecular weight of 293.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-(propylamino)-4-pyridinyl]sulfanyl]-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).