3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile

C10H8N6O2S — CID 107785716

IUPAC3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1nccc(C#N)c1N
InChIInChI=1S/C10H8N6O2S/c1-16-10(14-7(17)8(18)15-16)19-9-6(12)5(4-11)2-3-13-9/h2-3H,12H2,1H3,(H,15,18)
InChIKeyXDYDYBMPMZJXCL-UHFFFAOYSA-N
MW276.28 g/mol
LogP-0.53
Rot. Bonds2

About 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile

3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile (PubChem CID 107785716) has the molecular formula C10H8N6O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
PubChem CID107785716
Molecular FormulaC10H8N6O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1nccc(C#N)c1N
InChIInChI=1S/C10H8N6O2S/c1-16-10(14-7(17)8(18)15-16)19-9-6(12)5(4-11)2-3-13-9/h2-3H,12H2,1H3,(H,15,18)
InChIKeyXDYDYBMPMZJXCL-UHFFFAOYSA-N
XLogP-0.53
TPSA130.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 82813737
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443
3-(2-amino-5-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785248
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 107785888
3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazine-2-carboximidamide
CID 107786044
3-amino-2-(4-methoxyphenyl)sulfanylpyridine-4-carbonitrile
CID 82812797
3-[(5,6-diamino-2-pyridinyl)sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785726
3-amino-2-phenylsulfanylpyridine-4-carbonitrile
CID 82813419
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
1,3-dimethyl-5-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyrazole-4-carbonitrile
CID 107785914
4-[2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzonitrile
CID 107785941

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
The IUPAC name of 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile (CID 107785716) is 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile is Cn1[nH]c(=O)c(=O)nc1Sc1nccc(C#N)c1N.
What is the InChIKey of 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
The InChIKey is XDYDYBMPMZJXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O2S/c1-16-10(14-7(17)8(18)15-16)19-9-6(12)5(4-11)2-3-13-9/h2-3H,12H2,1H3,(H,15,18).
What are the key properties of 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile?
3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile has a molecular weight of 276.28 g/mol, XLogP of -0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile is sourced from PubChem (CID 107785716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).