(carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium

C27H32Cl2F3N10O13PS3 — CID 173260898

About (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium

(carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium (PubChem CID 173260898) has the molecular formula C27H32Cl2F3N10O13PS3 and a molecular weight of 959.68 g/mol. Its IUPAC name is (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium.

Molecular Properties

• Compound Name: (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
• PubChem CID: 173260898
• Molecular Formula: C27H32Cl2F3N10O13PS3
• Molecular Weight: 959.68 g/mol
• Exact Mass: 958.04
• IUPAC Name: (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium
• SMILES: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.O=C(O)CNCP(=O)([O-])O
• InChI: InChI=1S/C11H11N5O6S2.C10H5Cl2F3N4O2.C3H8NO5P.C3H9S/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);1-3H,16H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1
• InChIKey: BBPXUCJTHVKPHG-UHFFFAOYSA-M
• XLogP: 2.80
• TPSA: 357.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

The IUPAC name of (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium (CID 173260898) is (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium.

What is the SMILES notation for (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

The canonical SMILES for (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccsc2C(=O)O)n1.C[S+](C)C.Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.O=C(O)CNCP(=O)([O-])O.

What is the InChIKey of (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

The InChIKey is BBPXUCJTHVKPHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N5O6S2.C10H5Cl2F3N4O2.C3H8NO5P.C3H9S/c1-5-12-9(15-11(13-5)22-2)14-10(19)16-24(20,21)6-3-4-23-7(6)8(17)18;11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;5-3(6)1-4-2-10(7,8)9;1-4(2)3/h3-4H,1-2H3,(H,17,18)(H2,12,13,14,15,16,19);1-3H,16H2;4H,1-2H2,(H,5,6)(H2,7,8,9);1-3H3/q;;;+1/p-1.

What are the key properties of (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium?

(carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium has a molecular weight of 959.68 g/mol, XLogP of 2.80, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (carboxymethylamino)methyl-hydroxyphosphinate;1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid;trimethylsulfanium is sourced from PubChem (CID 173260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).