4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid

C28H33Cl2F3N5O11PS — CID 70135051

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid (PubChem CID 70135051) has the molecular formula C28H33Cl2F3N5O11PS and a molecular weight of 806.54 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid
• PubChem CID: 70135051
• Molecular Formula: C28H33Cl2F3N5O11PS
• Molecular Weight: 806.54 g/mol
• Exact Mass: 805.10
• IUPAC Name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid
• SMILES: CSc1nnc(C(C)(C)C)c(=O)n1N.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C17H11Cl2F3O5.C8H14N4OS.C3H8NO5P/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;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/h2-8H,1H3,(H,23,24);9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/t8-;;/m0../s1
• InChIKey: HDZVCAAYFCYNQI-JZGIKJSDSA-N
• XLogP: 4.60
• TPSA: 253.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid (CID 70135051) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid is CSc1nnc(C(C)(C)C)c(=O)n1N.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.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;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid?

The InChIKey is HDZVCAAYFCYNQI-JZGIKJSDSA-N. The full InChI is InChI=1S/C17H11Cl2F3O5.C8H14N4OS.C3H8NO5P/c1-8(15(23)24)26-16(25)11-7-10(3-4-12(11)18)27-14-5-2-9(6-13(14)19)17(20,21)22;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/h2-8H,1H3,(H,23,24);9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9)/t8-;;/m0../s1.

What are the key properties of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid?

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid has a molecular weight of 806.54 g/mol, XLogP of 4.60, 10 rotatable bonds, 6 hydrogen bond donors, and 13 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;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).