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

C12H16N4O2S — CID 107785929

IUPAC4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Sc2nc(=O)c(=O)[nH]n2C)C1
InChIInChI=1S/C12H16N4O2S/c1-7-3-4-8(6-13)9(5-7)19-12-14-10(17)11(18)15-16(12)2/h7-9H,3-5H2,1-2H3,(H,15,18)
InChIKeyMMVKXLVACHCOQY-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.89
Rot. Bonds2

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

4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile (PubChem CID 107785929) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile
PubChem CID107785929
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(Sc2nc(=O)c(=O)[nH]n2C)C1
InChIInChI=1S/C12H16N4O2S/c1-7-3-4-8(6-13)9(5-7)19-12-14-10(17)11(18)15-16(12)2/h7-9H,3-5H2,1-2H3,(H,15,18)
InChIKeyMMVKXLVACHCOQY-UHFFFAOYSA-N
XLogP0.89
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile (CID 107785929) is 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile is CC1CCC(C#N)C(Sc2nc(=O)c(=O)[nH]n2C)C1.
What is the InChIKey of 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The InChIKey is MMVKXLVACHCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7-3-4-8(6-13)9(5-7)19-12-14-10(17)11(18)15-16(12)2/h7-9H,3-5H2,1-2H3,(H,15,18).
What are the key properties of 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile has a molecular weight of 280.35 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 107785929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).