dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate

C52H45Br2Cl4FK2N16O8 — CID 159787929

About dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate

dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate (PubChem CID 159787929) has the molecular formula C52H45Br2Cl4FK2N16O8 and a molecular weight of 1421.86 g/mol. Its IUPAC name is dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate.

Molecular Properties

• Compound Name: dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate
• PubChem CID: 159787929
• Molecular Formula: C52H45Br2Cl4FK2N16O8
• Molecular Weight: 1421.86 g/mol
• Exact Mass: 1417.00
• IUPAC Name: dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate
• SMILES: COC(=O)c1n[nH]c(Br)n1.COC(=O)c1nc(Br)nn1Cc1ccc2ncc(Cl)cc2c1.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1.[H-].[K+].[K+]
• InChI: InChI=1S/C22H19ClN8O.C14H10BrClN4O2.C10H7Cl2N.C4H4BrN3O2.CH3F.CH2O3.2K.H/c1-12-6-19(24)28-13(2)17(12)10-27-21(32)20-29-22(25-3)30-31(20)11-14-4-5-18-15(7-14)8-16(23)9-26-18;1-22-13(21)12-18-14(15)19-20(12)7-8-2-3-11-9(4-8)5-10(16)6-17-11;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-10-3(9)2-6-4(5)8-7-2;1-2;2-1-4-3;;;/h4-9H,10-11H2,1-2H3,(H2,24,28)(H,27,32);2-6H,7H2,1H3;1-4,6H,5H2;1H3,(H,6,7,8);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D
• InChIKey: LWJANNLNIKWYHC-HHVZCZSDSA-M
• XLogP: 3.80
• TPSA: 315.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.86
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate?

The IUPAC name of dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate (CID 159787929) is dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate.

What is the SMILES notation for dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate?

The canonical SMILES for dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate is COC(=O)c1n[nH]c(Br)n1.COC(=O)c1nc(Br)nn1Cc1ccc2ncc(Cl)cc2c1.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[C-]#[N+]c1nc(C(=O)NCc2c(C)cc(N)nc2C)n(Cc2ccc3ncc(Cl)cc3c2)n1.[H-].[K+].[K+].

What is the InChIKey of dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate?

The InChIKey is LWJANNLNIKWYHC-HHVZCZSDSA-M. The full InChI is InChI=1S/C22H19ClN8O.C14H10BrClN4O2.C10H7Cl2N.C4H4BrN3O2.CH3F.CH2O3.2K.H/c1-12-6-19(24)28-13(2)17(12)10-27-21(32)20-29-22(25-3)30-31(20)11-14-4-5-18-15(7-14)8-16(23)9-26-18;1-22-13(21)12-18-14(15)19-20(12)7-8-2-3-11-9(4-8)5-10(16)6-17-11;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-10-3(9)2-6-4(5)8-7-2;1-2;2-1-4-3;;;/h4-9H,10-11H2,1-2H3,(H2,24,28)(H,27,32);2-6H,7H2,1H3;1-4,6H,5H2;1H3,(H,6,7,8);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;;.

What are the key properties of dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate?

dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate has a molecular weight of 1421.86 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;hydride;methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate;methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate;oxido formate is sourced from PubChem (CID 159787929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).