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;2-(phosphonomethylamino)acetic acid

C26H40Cl2N7O9PS — CID 70136380

IUPAC4-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;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C8H14N4OS.C3H8NO5P/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;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXWADQWOHRIKFQQ-UHFFFAOYSA-N
MW728.59 g/mol
LogP3.38
Rot. Bonds8

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;2-(phosphonomethylamino)acetic acid

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;2-(phosphonomethylamino)acetic acid (PubChem CID 70136380) has the molecular formula C26H40Cl2N7O9PS and a molecular weight of 728.59 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;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name4-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;2-(phosphonomethylamino)acetic acid
PubChem CID70136380
Molecular FormulaC26H40Cl2N7O9PS
Molecular Weight728.59 g/mol
Exact Mass727.17
IUPAC Name4-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;2-(phosphonomethylamino)acetic acid
SMILESCC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C15H18Cl2N2O3.C8H14N4OS.C3H8NO5P/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;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyXWADQWOHRIKFQQ-UHFFFAOYSA-N
XLogP3.38
TPSA237.92 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.59
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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;2-(phosphonomethylamino)acetic acid with MolForge

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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;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid?
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;2-(phosphonomethylamino)acetic acid (CID 70136380) 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;2-(phosphonomethylamino)acetic acid.
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;2-(phosphonomethylamino)acetic acid?
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;2-(phosphonomethylamino)acetic acid is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N.O=C(O)CNCP(=O)(O)O.
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;2-(phosphonomethylamino)acetic acid?
The InChIKey is XWADQWOHRIKFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C8H14N4OS.C3H8NO5P/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;5-3(6)1-4-2-10(7,8)9/h6-8H,1-5H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
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;2-(phosphonomethylamino)acetic acid?
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;2-(phosphonomethylamino)acetic acid has a molecular weight of 728.59 g/mol, XLogP of 3.38, 8 rotatable bonds, 5 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;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70136380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).