4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium

C29H41ClF3N6O10PS2 — CID 173259814

IUPAC4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CSc1nnc(C(C)(C)C)c(=O)n1N.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H11ClF3NO4.C8H14N4OS.C3H8NO5P.C3H9S/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;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/h3-8H,2H2,1H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyRWULIPBEQDFUQD-UHFFFAOYSA-M
MW821.23 g/mol
LogP4.49
Rot. Bonds10

About 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium

4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium (PubChem CID 173259814) has the molecular formula C29H41ClF3N6O10PS2 and a molecular weight of 821.23 g/mol. Its IUPAC name is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium.

Molecular Properties

Compound Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium
PubChem CID173259814
Molecular FormulaC29H41ClF3N6O10PS2
Molecular Weight821.23 g/mol
Exact Mass820.17
IUPAC Name4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium
SMILESCCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CSc1nnc(C(C)(C)C)c(=O)n1N.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C15H11ClF3NO4.C8H14N4OS.C3H8NO5P.C3H9S/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;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/h3-8H,2H2,1H3;9H2,1-4H3;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
InChIKeyRWULIPBEQDFUQD-UHFFFAOYSA-M
XLogP4.49
TPSA245.09 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.23
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
(carboxymethylamino)methyl-hydroxyphosphinate;6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
CID 173261495
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
CID 173261994
(carboxymethylamino)methyl-hydroxyphosphinate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;3,5-dibromo-4-hydroxybenzonitrile;trimethylsulfanium
CID 173262533
(carboxymethylamino)methyl-hydroxyphosphinate;3,5-dibromo-4-hydroxybenzonitrile;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173261674
(carboxymethylamino)methyl-hydroxyphosphinate;(6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;trimethylsulfanium
CID 173261975
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
(carboxymethylamino)methyl-hydroxyphosphinate;2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173262346
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;3,6-dichloro-2-methoxybenzoic acid;1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea;trimethylsulfanium
CID 173259990
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid
CID 70134826
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;trimethylsulfanium
CID 173262095

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;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium?
The IUPAC name of 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium (CID 173259814) is 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium.
What is the SMILES notation for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium?
The canonical SMILES for 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium is CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].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;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium?
The InChIKey is RWULIPBEQDFUQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11ClF3NO4.C8H14N4OS.C3H8NO5P.C3H9S/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;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/h3-8H,2H2,1H3;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;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium?
4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium has a molecular weight of 821.23 g/mol, XLogP of 4.49, 10 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;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;trimethylsulfanium is sourced from PubChem (CID 173259814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).