4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

C28H44Cl2N7O8PS — CID 70138125

IUPAC4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.CSc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/C15H18Cl2N2O3.C8H14N4OS.C5H12NO4P/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;1-11(9,10)3-2-4(6)5(7)8/h6-8H,1-5H3;9H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyMYXUFXJACZOGFU-UHFFFAOYSA-N
MW740.65 g/mol
LogP4.28
Rot. Bonds8

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 70138125) has the molecular formula C28H44Cl2N7O8PS and a molecular weight of 740.65 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID70138125
Molecular FormulaC28H44Cl2N7O8PS
Molecular Weight740.65 g/mol
Exact Mass739.21
IUPAC Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.CSc1nnc(C(C)(C)C)c(=O)n1N
InChIInChI=1S/C15H18Cl2N2O3.C8H14N4OS.C5H12NO4P/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;1-11(9,10)3-2-4(6)5(7)8/h6-8H,1-5H3;9H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
InChIKeyMYXUFXJACZOGFU-UHFFFAOYSA-N
XLogP4.28
TPSA231.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.65
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (CID 70138125) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;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.CP(=O)(O)CCC(N)C(=O)O.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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is MYXUFXJACZOGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C8H14N4OS.C5H12NO4P/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;1-11(9,10)3-2-4(6)5(7)8/h6-8H,1-5H3;9H2,1-4H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 740.65 g/mol, XLogP of 4.28, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70138125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).