3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one

C13H16N4O — CID 135403601

IUPAC3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H16N4O/c1-13(2,3)10-11(18)15-12(17-16-10)14-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,14,15,17,18)
InChIKeyKJZHKKWIYQPONE-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.21
Rot. Bonds2

About 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one

3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one (PubChem CID 135403601) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one
PubChem CID135403601
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C13H16N4O/c1-13(2,3)10-11(18)15-12(17-16-10)14-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,14,15,17,18)
InChIKeyKJZHKKWIYQPONE-UHFFFAOYSA-N
XLogP2.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one (CID 135403601) is 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(Nc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one?
The InChIKey is KJZHKKWIYQPONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-13(2,3)10-11(18)15-12(17-16-10)14-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,14,15,17,18).
What are the key properties of 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one?
3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one has a molecular weight of 244.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6-tert-butyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135403601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).