4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

C23H32Cl2N6O4S — CID 70135882

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 70135882) has the molecular formula C23H32Cl2N6O4S and a molecular weight of 559.52 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
• PubChem CID: 70135882
• Molecular Formula: C23H32Cl2N6O4S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.16
• IUPAC Name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
• SMILES: CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N
• InChI: InChI=1S/C15H18Cl2N2O3.C8H14N4OS/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h6-8H,1-5H3;9H2,1-4H3
• InChIKey: SFLOKAQWDSDVMW-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 131.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?

The IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (CID 70135882) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?

The canonical SMILES for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N.

What is the InChIKey of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?

The InChIKey is SFLOKAQWDSDVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C8H14N4OS/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h6-8H,1-5H3;9H2,1-4H3.

What are the key properties of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 559.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70135882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).