disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate

C66H54Cl5F13N16Na2O11 — CID 160794180

About disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate

disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate (PubChem CID 160794180) has the molecular formula C66H54Cl5F13N16Na2O11 and a molecular weight of 1718.48 g/mol. Its IUPAC name is disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate.

Molecular Properties

• Compound Name: disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate
• PubChem CID: 160794180
• Molecular Formula: C66H54Cl5F13N16Na2O11
• Molecular Weight: 1718.48 g/mol
• Exact Mass: 1715.23
• IUPAC Name: disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate
• SMILES: CCOC(=O)c1c(C(F)(F)F)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]nc1C(F)(F)F.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.CCOC(=O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(F)(F)F.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
• InChI: InChI=1S/3C16H12ClF3N4O2.C10H7Cl2N.C6H6F3N3O2.CH3F.CH2O3.2Na.H/c1-2-26-15(25)13-14(16(18,19)20)22-23-24(13)8-9-3-4-12-10(5-9)6-11(17)7-21-12;1-2-26-15(25)13-14(16(18,19)20)24(23-22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12;1-2-26-15(25)13-14(16(18,19)20)23-24(22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-14-5(13)3-4(6(7,8)9)11-12-10-3;1-2;2-1-4-3;;;/h3*3-7H,2,8H2,1H3;1-4,6H,5H2;2H2,1H3,(H,10,11,12);1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;;1D
• InChIKey: CYFWDSPTJUGCLW-GOOKBYQXSA-M
• XLogP: 8.94
• TPSA: 339.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.48
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate?

The IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate (CID 160794180) is disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate.

What is the SMILES notation for disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate?

The canonical SMILES for disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate is CCOC(=O)c1c(C(F)(F)F)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]nc1C(F)(F)F.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(F)(F)F.CCOC(=O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(F)(F)F.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+].

What is the InChIKey of disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate?

The InChIKey is CYFWDSPTJUGCLW-GOOKBYQXSA-M. The full InChI is InChI=1S/3C16H12ClF3N4O2.C10H7Cl2N.C6H6F3N3O2.CH3F.CH2O3.2Na.H/c1-2-26-15(25)13-14(16(18,19)20)22-23-24(13)8-9-3-4-12-10(5-9)6-11(17)7-21-12;1-2-26-15(25)13-14(16(18,19)20)24(23-22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12;1-2-26-15(25)13-14(16(18,19)20)23-24(22-13)8-9-3-4-12-10(5-9)6-11(17)7-21-12;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-14-5(13)3-4(6(7,8)9)11-12-10-3;1-2;2-1-4-3;;;/h3*3-7H,2,8H2,1H3;1-4,6H,5H2;2H2,1H3,(H,10,11,12);1H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1/i;;;;;1D;;;;.

What are the key properties of disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate?

disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate has a molecular weight of 1718.48 g/mol, XLogP of 8.94, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate;ethyl 5-(trifluoromethyl)-2H-triazole-4-carboxylate;hydride;oxido formate is sourced from PubChem (CID 160794180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).