2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride

C96H113Cl3F9N17O19 — CID 159559792

About 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride

2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride (PubChem CID 159559792) has the molecular formula C96H113Cl3F9N17O19 and a molecular weight of 2086.40 g/mol. Its IUPAC name is 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride.

Molecular Properties

• Compound Name: 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride
• PubChem CID: 159559792
• Molecular Formula: C96H113Cl3F9N17O19
• Molecular Weight: 2086.40 g/mol
• Exact Mass: 2083.73
• IUPAC Name: 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride
• SMILES: CC1CCC(C(=O)Cl)CC1.COC(=O)c1cc(C)ccc1[NH3+].COCCN(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COCCNc1ccc(C)cc1C(=O)OC.COCCNc1ccc(O)cc1C(=O)OC.COCCNc1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.FC(F)(F)c1cc(Cn2nccn2)cnc1Cl.[Cl-]
• InChI: InChI=1S/C27H30F3N5O5.C20H20F3N5O4.C12H17NO3.C11H15NO4.C9H6ClF3N4.C9H11NO2.C8H13ClO.ClH/c1-17-3-5-19(6-4-17)25(36)34(11-12-39-2)23-8-7-20(14-21(23)26(37)38)40-24-22(27(28,29)30)13-18(15-31-24)16-35-32-9-10-33-35;1-30-8-7-24-17-4-3-14(10-15(17)19(29)31-2)32-18-16(20(21,22)23)9-13(11-25-18)12-28-26-5-6-27-28;1-9-4-5-11(13-6-7-15-2)10(8-9)12(14)16-3;1-15-6-5-12-10-4-3-8(13)7-9(10)11(14)16-2;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17;1-6-3-4-8(10)7(5-6)9(11)12-2;1-6-2-4-7(5-3-6)8(9)10;/h7-10,13-15,17,19H,3-6,11-12,16H2,1-2H3,(H,37,38);3-6,9-11,24H,7-8,12H2,1-2H3;4-5,8,13H,6-7H2,1-3H3;3-4,7,12-13H,5-6H2,1-2H3;1-4H,5H2;3-5H,10H2,1-2H3;6-7H,2-5H2,1H3;1H
• InChIKey: VEHRRDHZEGPDCA-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 450.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.40
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride?

The IUPAC name of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride (CID 159559792) is 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride.

What is the SMILES notation for 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride?

The canonical SMILES for 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride is CC1CCC(C(=O)Cl)CC1.COC(=O)c1cc(C)ccc1[NH3+].COCCN(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.COCCNc1ccc(C)cc1C(=O)OC.COCCNc1ccc(O)cc1C(=O)OC.COCCNc1ccc(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)OC.FC(F)(F)c1cc(Cn2nccn2)cnc1Cl.[Cl-].

What is the InChIKey of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride?

The InChIKey is VEHRRDHZEGPDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O5.C20H20F3N5O4.C12H17NO3.C11H15NO4.C9H6ClF3N4.C9H11NO2.C8H13ClO.ClH/c1-17-3-5-19(6-4-17)25(36)34(11-12-39-2)23-8-7-20(14-21(23)26(37)38)40-24-22(27(28,29)30)13-18(15-31-24)16-35-32-9-10-33-35;1-30-8-7-24-17-4-3-14(10-15(17)19(29)31-2)32-18-16(20(21,22)23)9-13(11-25-18)12-28-26-5-6-27-28;1-9-4-5-11(13-6-7-15-2)10(8-9)12(14)16-3;1-15-6-5-12-10-4-3-8(13)7-9(10)11(14)16-2;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17;1-6-3-4-8(10)7(5-6)9(11)12-2;1-6-2-4-7(5-3-6)8(9)10;/h7-10,13-15,17,19H,3-6,11-12,16H2,1-2H3,(H,37,38);3-6,9-11,24H,7-8,12H2,1-2H3;4-5,8,13H,6-7H2,1-3H3;3-4,7,12-13H,5-6H2,1-2H3;1-4H,5H2;3-5H,10H2,1-2H3;6-7H,2-5H2,1H3;1H.

What are the key properties of 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride?

2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride has a molecular weight of 2086.40 g/mol, XLogP of 14.12, 33 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;(2-methoxycarbonyl-4-methylphenyl)azanium;2-[2-methoxyethyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid;4-methylcyclohexane-1-carbonyl chloride;methyl 5-hydroxy-2-(2-methoxyethylamino)benzoate;methyl 2-(2-methoxyethylamino)-5-methylbenzoate;methyl 2-(2-methoxyethylamino)-5-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate;chloride is sourced from PubChem (CID 159559792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).