5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

C65H47Cl5F3N13O10 — CID 161229214

IUPAC5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc2cc(Cl)ccc2n1.COc1ccc(Cn2nnc(C(=O)O)c2-c2ccc3cc(Cl)ccc3n2)cc1.Clc1ccc2nc(Cl)ccc2c1.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1-c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C22H19ClN4O3.C20H15ClN4O3.C12H7ClN4O2.C9H5Cl2N.C2HF3O2/c1-3-30-22(28)20-21(19-10-6-15-12-16(23)7-11-18(15)24-19)27(26-25-20)13-14-4-8-17(29-2)9-5-14;1-28-15-6-2-12(3-7-15)11-25-19(18(20(26)27)23-24-25)17-8-4-13-10-14(21)5-9-16(13)22-17;13-7-2-4-8-6(5-7)1-3-9(14-8)10-11(12(18)19)16-17-15-10;10-7-2-3-8-6(5-7)1-4-9(11)12-8;3-2(4,5)1(6)7/h4-12H,3,13H2,1-2H3;2-10H,11H2,1H3,(H,26,27);1-5H,(H,18,19)(H,15,16,17);1-5H;(H,6,7)
InChIKeyLDXTWCKMPQPZEN-UHFFFAOYSA-N
MW1404.43 g/mol
LogP14.83
Rot. Bonds13

About 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid

5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161229214) has the molecular formula C65H47Cl5F3N13O10 and a molecular weight of 1404.43 g/mol. Its IUPAC name is 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161229214
Molecular FormulaC65H47Cl5F3N13O10
Molecular Weight1404.43 g/mol
Exact Mass1401.20
IUPAC Name5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc2cc(Cl)ccc2n1.COc1ccc(Cn2nnc(C(=O)O)c2-c2ccc3cc(Cl)ccc3n2)cc1.Clc1ccc2nc(Cl)ccc2c1.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1-c1ccc2cc(Cl)ccc2n1
InChIInChI=1S/C22H19ClN4O3.C20H15ClN4O3.C12H7ClN4O2.C9H5Cl2N.C2HF3O2/c1-3-30-22(28)20-21(19-10-6-15-12-16(23)7-11-18(15)24-19)27(26-25-20)13-14-4-8-17(29-2)9-5-14;1-28-15-6-2-12(3-7-15)11-25-19(18(20(26)27)23-24-25)17-8-4-13-10-14(21)5-9-16(13)22-17;13-7-2-4-8-6(5-7)1-3-9(14-8)10-11(12(18)19)16-17-15-10;10-7-2-3-8-6(5-7)1-4-9(11)12-8;3-2(4,5)1(6)7/h4-12H,3,13H2,1-2H3;2-10H,11H2,1H3,(H,26,27);1-5H,(H,18,19)(H,15,16,17);1-5H;(H,6,7)
InChIKeyLDXTWCKMPQPZEN-UHFFFAOYSA-N
XLogP14.83
TPSA311.21 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.43
LogP ≤ 514.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid (CID 161229214) is 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1nnn(Cc2ccc(OC)cc2)c1-c1ccc2cc(Cl)ccc2n1.COc1ccc(Cn2nnc(C(=O)O)c2-c2ccc3cc(Cl)ccc3n2)cc1.Clc1ccc2nc(Cl)ccc2c1.O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1-c1ccc2cc(Cl)ccc2n1.
What is the InChIKey of 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is LDXTWCKMPQPZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3.C20H15ClN4O3.C12H7ClN4O2.C9H5Cl2N.C2HF3O2/c1-3-30-22(28)20-21(19-10-6-15-12-16(23)7-11-18(15)24-19)27(26-25-20)13-14-4-8-17(29-2)9-5-14;1-28-15-6-2-12(3-7-15)11-25-19(18(20(26)27)23-24-25)17-8-4-13-10-14(21)5-9-16(13)22-17;13-7-2-4-8-6(5-7)1-3-9(14-8)10-11(12(18)19)16-17-15-10;10-7-2-3-8-6(5-7)1-4-9(11)12-8;3-2(4,5)1(6)7/h4-12H,3,13H2,1-2H3;2-10H,11H2,1H3,(H,26,27);1-5H,(H,18,19)(H,15,16,17);1-5H;(H,6,7).
What are the key properties of 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid?
5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 1404.43 g/mol, XLogP of 14.83, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid;5-(6-chloroquinolin-2-yl)-2H-triazole-4-carboxylic acid;2,6-dichloroquinoline;ethyl 5-(6-chloroquinolin-2-yl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161229214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).