disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate

C66H65Cl5FN16Na2O11+ — CID 159325035

IUPACdisodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate
SMILESCCOC(=O)c1c(C)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]nc1C.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1nnn(CC2=Cc3cc(Cl)cnc3C=[C+]2)c1C.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
InChIInChI=1S/C16H14ClN4O2.2C16H15ClN4O2.C10H7Cl2N.C6H9N3O2.CH3F.CH2O3.2Na.H/c1-3-23-16(22)15-10(2)21(20-19-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-20-21(15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-21(20-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-3-11-6(10)5-4(2)7-9-8-5;1-2;2-1-4-3;;;/h5-8H,3,9H2,1-2H3;2*4-8H,3,9H2,1-2H3;1-4,6H,5H2;3H2,1-2H3,(H,7,8,9);1H3;1,3H;;;/q+1;;;;;;;2*+1;-1/p-1/i;;;;;1D;;;;
InChIKeyVRVWBKORFLIHAZ-GOOKBYQXSA-M
MW1501.60 g/mol
LogP5.81
Rot. Bonds16

About disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate

disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate (PubChem CID 159325035) has the molecular formula C66H65Cl5FN16Na2O11+ and a molecular weight of 1501.60 g/mol. Its IUPAC name is disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate.

Molecular Properties

Compound Namedisodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate
PubChem CID159325035
Molecular FormulaC66H65Cl5FN16Na2O11+
Molecular Weight1501.60 g/mol
Exact Mass1498.33
IUPAC Namedisodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate
SMILESCCOC(=O)c1c(C)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]nc1C.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1nnn(CC2=Cc3cc(Cl)cnc3C=[C+]2)c1C.ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[Na+].[Na+]
InChIInChI=1S/C16H14ClN4O2.2C16H15ClN4O2.C10H7Cl2N.C6H9N3O2.CH3F.CH2O3.2Na.H/c1-3-23-16(22)15-10(2)21(20-19-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-20-21(15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-21(20-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-3-11-6(10)5-4(2)7-9-8-5;1-2;2-1-4-3;;;/h5-8H,3,9H2,1-2H3;2*4-8H,3,9H2,1-2H3;1-4,6H,5H2;3H2,1-2H3,(H,7,8,9);1H3;1,3H;;;/q+1;;;;;;;2*+1;-1/p-1/i;;;;;1D;;;;
InChIKeyVRVWBKORFLIHAZ-GOOKBYQXSA-M
XLogP5.81
TPSA339.82 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate with MolForge

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Related Compounds

methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(hydroxymethyl)pyrazole-4-carboxylate
CID 134178614
dipotassium;3-chloro-6-(chloromethyl)quinoline;3-chloro-6-[(3-iodopyrrolo[3,2-c]pyridin-1-yl)methyl]quinoline;3-chloro-6-(pyrrolo[3,2-c]pyridin-5-ylmethyl)quinoline;deuterio(fluoro)methane;hydride;3-iodo-1H-pyrrolo[3,2-c]pyridine;oxido formate
CID 160581515
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxamide;3-chloro-6-ethylquinoline;ethyl 1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;hydride;oxido formate
CID 163697748
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949
3-chloro-6-(chloromethyl)quinoline;(3-chloroquinolin-6-yl)methanol;ethane
CID 145002031
1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 135354589
ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
CID 171616753
1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]indazole-3-carboxylate
CID 158510264
ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 67565629

Frequently Asked Questions

What is the IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate?
The IUPAC name of disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate (CID 159325035) is disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-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-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate?
The canonical SMILES for disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate is CCOC(=O)c1c(C)nnn1Cc1ccc2ncc(Cl)cc2c1.CCOC(=O)c1n[nH]nc1C.CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C.CCOC(=O)c1nnn(CC2=Cc3cc(Cl)cnc3C=[C+]2)c1C.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-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate?
The InChIKey is VRVWBKORFLIHAZ-GOOKBYQXSA-M. The full InChI is InChI=1S/C16H14ClN4O2.2C16H15ClN4O2.C10H7Cl2N.C6H9N3O2.CH3F.CH2O3.2Na.H/c1-3-23-16(22)15-10(2)21(20-19-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-20-21(15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;1-3-23-16(22)15-10(2)19-21(20-15)9-11-4-5-14-12(6-11)7-13(17)8-18-14;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-3-11-6(10)5-4(2)7-9-8-5;1-2;2-1-4-3;;;/h5-8H,3,9H2,1-2H3;2*4-8H,3,9H2,1-2H3;1-4,6H,5H2;3H2,1-2H3,(H,7,8,9);1H3;1,3H;;;/q+1;;;;;;;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-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate?
disodium;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate has a molecular weight of 1501.60 g/mol, XLogP of 5.81, 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-chloro-7H-quinolin-7-ylium-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate;ethyl 5-methyl-2H-triazole-4-carboxylate;hydride;oxido formate is sourced from PubChem (CID 159325035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).