3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

C15H15FN4OS — CID 2942159

IUPAC3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCC(C)(C)c1nnc2n(c1=O)N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C15H15FN4OS/c1-15(2,3)12-13(21)20-14(18-17-12)22-8-11(19-20)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3
InChIKeyQZEGLKJLQDRFBK-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.43
Rot. Bonds1

About 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one

3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (PubChem CID 2942159) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.

Molecular Properties

Compound Name3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
PubChem CID2942159
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one
SMILESCC(C)(C)c1nnc2n(c1=O)N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C15H15FN4OS/c1-15(2,3)12-13(21)20-14(18-17-12)22-8-11(19-20)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3
InChIKeyQZEGLKJLQDRFBK-UHFFFAOYSA-N
XLogP2.43
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The IUPAC name of 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one (CID 2942159) is 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one.
What is the SMILES notation for 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The canonical SMILES for 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is CC(C)(C)c1nnc2n(c1=O)N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
The InChIKey is QZEGLKJLQDRFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-15(2,3)12-13(21)20-14(18-17-12)22-8-11(19-20)9-4-6-10(16)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one?
3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one has a molecular weight of 318.38 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-(4-fluorophenyl)-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-4-one is sourced from PubChem (CID 2942159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).