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

C10H7N5O2S — CID 107785888

IUPAC6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(C#N)n1
InChIInChI=1S/C10H7N5O2S/c1-15-10(13-8(16)9(17)14-15)18-7-4-2-3-6(5-11)12-7/h2-4H,1H3,(H,14,17)
InChIKeyVMDXMBVQEQDERV-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.11
Rot. Bonds2

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

6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile (PubChem CID 107785888) has the molecular formula C10H7N5O2S and a molecular weight of 261.27 g/mol. Its IUPAC name is 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
PubChem CID107785888
Molecular FormulaC10H7N5O2S
Molecular Weight261.27 g/mol
Exact Mass261.03
IUPAC Name6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cccc(C#N)n1
InChIInChI=1S/C10H7N5O2S/c1-15-10(13-8(16)9(17)14-15)18-7-4-2-3-6(5-11)12-7/h2-4H,1H3,(H,14,17)
InChIKeyVMDXMBVQEQDERV-UHFFFAOYSA-N
XLogP-0.11
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboxylic acid
CID 107782711
2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 114001443
2-amino-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzonitrile
CID 107785676
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carboximidamide
CID 107786027
3-(3-aminophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785698
3-amino-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 107785716
2-chloro-6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzaldehyde
CID 107783022
6-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carbonitrile
CID 133391894
3-[[5-(hydroxymethyl)-2-pyridinyl]sulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001159
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
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 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile (CID 107785888) is 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile is Cn1[nH]c(=O)c(=O)nc1Sc1cccc(C#N)n1.
What is the InChIKey of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile?
The InChIKey is VMDXMBVQEQDERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O2S/c1-15-10(13-8(16)9(17)14-15)18-7-4-2-3-6(5-11)12-7/h2-4H,1H3,(H,14,17).
What are the key properties of 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile?
6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile has a molecular weight of 261.27 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]pyridine-2-carbonitrile is sourced from PubChem (CID 107785888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).