2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C8H10N4O2 — CID 67682971

IUPAC2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)(C)n1nc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H10N4O2/c1-8(2,3)12-7(14)10-6(13)5(4-9)11-12/h1-3H3,(H,10,13,14)
InChIKeyQWBQUHAOYZGKJM-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.44
Rot. Bonds

About 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 67682971) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID67682971
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(C)(C)n1nc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C8H10N4O2/c1-8(2,3)12-7(14)10-6(13)5(4-9)11-12/h1-3H3,(H,10,13,14)
InChIKeyQWBQUHAOYZGKJM-UHFFFAOYSA-N
XLogP-0.44
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 67682971) is 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(C)(C)n1nc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is QWBQUHAOYZGKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-8(2,3)12-7(14)10-6(13)5(4-9)11-12/h1-3H3,(H,10,13,14).
What are the key properties of 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 194.19 g/mol, XLogP of -0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 67682971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).