4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium

C30H44ClF3N7O10PS2 — CID 173261224

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium (PubChem CID 173261224) has the molecular formula C30H44ClF3N7O10PS2 and a molecular weight of 850.28 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium.

Molecular Properties

• Compound Name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium
• PubChem CID: 173261224
• Molecular Formula: C30H44ClF3N7O10PS2
• Molecular Weight: 850.28 g/mol
• Exact Mass: 849.20
• IUPAC Name: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium
• SMILES: CC(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C16H14ClF3N2O4.C8H14N4OS.C3H8NO5P.C3H9S/c1-8(2)26-14(24)10-6-9(4-5-11(10)17)22-13(23)7-12(16(18,19)20)21(3)15(22)25;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;1-4(2)3/h4-8H,1-3H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: VEJAJOZRNAIACB-UHFFFAOYSA-M
• XLogP: 1.80
• TPSA: 253.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.28
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium?

The IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium (CID 173261224) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium.

What is the SMILES notation for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium?

The canonical SMILES for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium is CC(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.CSc1nnc(C(C)(C)C)c(=O)n1N.C[S+](C)C.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;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium?

The InChIKey is VEJAJOZRNAIACB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClF3N2O4.C8H14N4OS.C3H8NO5P.C3H9S/c1-8(2)26-14(24)10-6-9(4-5-11(10)17)22-13(23)7-12(16(18,19)20)21(3)15(22)25;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;1-4(2)3/h4-8H,1-3H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1.

What are the key properties of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium?

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium has a molecular weight of 850.28 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 16 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;(carboxymethylamino)methyl-hydroxyphosphinate;propan-2-yl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate;trimethylsulfanium is sourced from PubChem (CID 173261224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).