3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate

C32H27Cl3N8O8 — CID 159497659

IUPAC3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate
SMILESCOC(=O)c1n[nH]nc1C(=O)OC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC.ClCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H13ClN4O4.C10H7Cl2N.C6H7N3O4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-12-5(10)3-4(6(11)13-2)8-9-7-3/h3-7H,8H2,1-2H3;1-4,6H,5H2;1-2H3,(H,7,8,9)
InChIKeyLYZJOCVZFWEGIH-UHFFFAOYSA-N
MW757.97 g/mol
LogP5.11
Rot. Bonds7

About 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate

3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate (PubChem CID 159497659) has the molecular formula C32H27Cl3N8O8 and a molecular weight of 757.97 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate.

Molecular Properties

Compound Name3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate
PubChem CID159497659
Molecular FormulaC32H27Cl3N8O8
Molecular Weight757.97 g/mol
Exact Mass756.10
IUPAC Name3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate
SMILESCOC(=O)c1n[nH]nc1C(=O)OC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC.ClCc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C16H13ClN4O4.C10H7Cl2N.C6H7N3O4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-12-5(10)3-4(6(11)13-2)8-9-7-3/h3-7H,8H2,1-2H3;1-4,6H,5H2;1-2H3,(H,7,8,9)
InChIKeyLYZJOCVZFWEGIH-UHFFFAOYSA-N
XLogP5.11
TPSA203.26 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.97
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 134178686
Ethyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
CID 134178689
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
2-[(3-Chloroquinolin-6-yl)methyl]-5-methoxycarbonyltriazole-4-carboxylic acid
CID 134178569
Dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate
CID 134178570
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-formyltriazole-4-carboxylate
CID 134178665
Methyl 5-carbamoyl-2-[(3-chloroquinolin-6-yl)methyl]triazole-4-carboxylate
CID 134178670
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxylate
CID 134178794
1-[(3-Chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;methane
CID 157081501
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-5-cyanotriazole-4-carboxamide;dimethyl but-2-ynedioate;dimethyl 2H-triazole-4,5-dicarboxylate
CID 157246078
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate?
The IUPAC name of 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate (CID 159497659) is 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate.
What is the SMILES notation for 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate?
The canonical SMILES for 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate is COC(=O)c1n[nH]nc1C(=O)OC.COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)OC.ClCc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate?
The InChIKey is LYZJOCVZFWEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O4.C10H7Cl2N.C6H7N3O4/c1-24-15(22)13-14(16(23)25-2)20-21(19-13)8-9-3-4-12-10(5-9)6-11(17)7-18-12;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-12-5(10)3-4(6(11)13-2)8-9-7-3/h3-7H,8H2,1-2H3;1-4,6H,5H2;1-2H3,(H,7,8,9).
What are the key properties of 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate?
3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate has a molecular weight of 757.97 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)quinoline;dimethyl 2-[(3-chloroquinolin-6-yl)methyl]triazole-4,5-dicarboxylate;dimethyl 2H-triazole-4,5-dicarboxylate is sourced from PubChem (CID 159497659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).