2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium

C47H65Cl4F3N7O12PS — CID 173260747

IUPAC2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C17H11Cl2F3O5.C15H22ClNO2.C9H16ClN5.C3H8NO5P.C3H9S/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;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-8H,1H3,(H,23,24);6-8,12H,5,9-10H2,1-4H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1/t8-;;;;/m0..../s1
InChIKeyZMASKWIJZMFCHZ-USHJOAKVSA-M
MW1181.92 g/mol
LogP9.42
Rot. Bonds18

About 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium (PubChem CID 173260747) has the molecular formula C47H65Cl4F3N7O12PS and a molecular weight of 1181.92 g/mol. Its IUPAC name is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium.

Molecular Properties

Compound Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
PubChem CID173260747
Molecular FormulaC47H65Cl4F3N7O12PS
Molecular Weight1181.92 g/mol
Exact Mass1179.29
IUPAC Name2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
SMILESCCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.C[S+](C)C.O=C(O)CNCP(=O)([O-])O
InChIInChI=1S/C17H11Cl2F3O5.C15H22ClNO2.C9H16ClN5.C3H8NO5P.C3H9S/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;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-8H,1H3,(H,23,24);6-8,12H,5,9-10H2,1-4H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1/t8-;;;;/m0..../s1
InChIKeyZMASKWIJZMFCHZ-USHJOAKVSA-M
XLogP9.42
TPSA274.79 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.92
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173260465
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;trimethylsulfanium
CID 173262167
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid
CID 173261299
(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;trimethylsulfanium
CID 173261208
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-methylsulfonyl-2-nitrobenzamide;2-(phosphonomethylamino)acetic acid
CID 173260215
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;trimethylsulfanium
CID 173259974
(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;trimethylsulfanium
CID 173260187
(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 173260477
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium
CID 173260472
(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;(5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium
CID 173260340
(carboxymethylamino)methyl-hydroxyphosphinate;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;trimethylsulfanium
CID 173262411
(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;trimethylsulfanium
CID 173260618

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium?
The IUPAC name of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium (CID 173260747) is 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium.
What is the SMILES notation for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium?
The canonical SMILES for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium is CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.C[C@H](OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl)C(=O)O.C[S+](C)C.O=C(O)CNCP(=O)([O-])O.
What is the InChIKey of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium?
The InChIKey is ZMASKWIJZMFCHZ-USHJOAKVSA-M. The full InChI is InChI=1S/C17H11Cl2F3O5.C15H22ClNO2.C9H16ClN5.C3H8NO5P.C3H9S/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;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h2-8H,1H3,(H,23,24);6-8,12H,5,9-10H2,1-4H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;;+1/p-1/t8-;;;;/m0..../s1.
What are the key properties of 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium?
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium has a molecular weight of 1181.92 g/mol, XLogP of 9.42, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;(carboxymethylamino)methyl-hydroxyphosphinate;(2S)-2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxypropanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;trimethylsulfanium is sourced from PubChem (CID 173260747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).