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

C9H10N6O2S — CID 107785726

IUPAC3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(N)c(N)n1
InChIInChI=1S/C9H10N6O2S/c1-15-9(13-7(16)8(17)14-15)18-5-3-2-4(10)6(11)12-5/h2-3H,10H2,1H3,(H2,11,12)(H,14,17)
InChIKeyLPKZIWLIJBWALW-UHFFFAOYSA-N
MW266.29 g/mol
LogP-0.82
Rot. Bonds2

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

3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107785726) has the molecular formula C9H10N6O2S and a molecular weight of 266.29 g/mol. Its IUPAC name is 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107785726
Molecular FormulaC9H10N6O2S
Molecular Weight266.29 g/mol
Exact Mass266.06
IUPAC Name3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1ccc(N)c(N)n1
InChIInChI=1S/C9H10N6O2S/c1-15-9(13-7(16)8(17)14-15)18-5-3-2-4(10)6(11)12-5/h2-3H,10H2,1H3,(H2,11,12)(H,14,17)
InChIKeyLPKZIWLIJBWALW-UHFFFAOYSA-N
XLogP-0.82
TPSA132.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 107782711
3-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001159
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboximidamide
CID 107786027
4-amino-N-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzamide
CID 107785632
3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
CID 107785681
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
3-[2-amino-6-(ethylamino)pyrimidin-4-yl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785259
3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001460
3-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786128
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107785726) is 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1ccc(N)c(N)n1.
What is the InChIKey of 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is LPKZIWLIJBWALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O2S/c1-15-9(13-7(16)8(17)14-15)18-5-3-2-4(10)6(11)12-5/h2-3H,10H2,1H3,(H2,11,12)(H,14,17).
What are the key properties of 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 266.29 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107785726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).