2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C16H18N4O4S — CID 24969996

IUPAC2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCCCCCS(=O)(=O)c1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H18N4O4S/c1-2-3-4-5-10-25(23,24)13-8-6-12(7-9-13)20-16(22)18-15(21)14(11-17)19-20/h6-9H,2-5,10H2,1H3,(H,18,21,22)
InChIKeyRNBZWDRTSZCEQW-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.15
Rot. Bonds7

About 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 24969996) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID24969996
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCCCCCCS(=O)(=O)c1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H18N4O4S/c1-2-3-4-5-10-25(23,24)13-8-6-12(7-9-13)20-16(22)18-15(21)14(11-17)19-20/h6-9H,2-5,10H2,1H3,(H,18,21,22)
InChIKeyRNBZWDRTSZCEQW-UHFFFAOYSA-N
XLogP1.15
TPSA125.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 24969996) is 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CCCCCCS(=O)(=O)c1ccc(-n2nc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is RNBZWDRTSZCEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-2-3-4-5-10-25(23,24)13-8-6-12(7-9-13)20-16(22)18-15(21)14(11-17)19-20/h6-9H,2-5,10H2,1H3,(H,18,21,22).
What are the key properties of 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 362.41 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 24969996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).