5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate

C84H74Br2F6N24O19 — CID 167626002

About 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate

5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate (PubChem CID 167626002) has the molecular formula C84H74Br2F6N24O19 and a molecular weight of 1997.46 g/mol. Its IUPAC name is 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate
• PubChem CID: 167626002
• Molecular Formula: C84H74Br2F6N24O19
• Molecular Weight: 1997.46 g/mol
• Exact Mass: 1994.38
• IUPAC Name: 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(-c2nnn(C)c2C(=O)O)nc1.COC(=O)c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)nc1.COC(=O)c1ccc(Br)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cc(F)cnc1F.Cn1nnc(Br)c1C(=O)O
• InChI: InChI=1S/C25H22F2N6O3.C19H17F2N5O4.C18H15F2N5O4.C11H10N4O4.C7H6BrNO2.C4H4BrN3O2/c1-14(17-5-16(26)9-30-23(17)27)36-21(35)6-19-22(31-32-33(19)2)18-4-3-15(8-29-18)20(34)7-24-10-25(11-24,12-24)13-28;1-10(13-6-12(20)9-23-18(13)21)30-16(27)7-15-17(24-25-26(15)2)14-5-4-11(8-22-14)19(28)29-3;1-9(12-5-11(19)8-22-17(12)20)29-15(26)6-14-16(23-24-25(14)2)13-4-3-10(7-21-13)18(27)28;1-15-9(10(16)17)8(13-14-15)7-4-3-6(5-12-7)11(18)19-2;1-11-7(10)5-2-3-6(8)9-4-5;1-8-2(4(9)10)3(5)6-7-8/h3-5,8-9,14H,6-7,10-12H2,1-2H3;4-6,8-10H,7H2,1-3H3;3-5,7-9H,6H2,1-2H3,(H,27,28);3-5H,1-2H3,(H,16,17);2-4H,1H3;1H3,(H,9,10)/t14-,24?,25?;10-;9-;;;/m111.../s1
• InChIKey: NCLZDISUAJPQQG-XHPDSXGSSA-N
• XLogP: 10.21
• TPSA: 567.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.46
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?

The IUPAC name of 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate (CID 167626002) is 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate.

What is the SMILES notation for 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?

The canonical SMILES for 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2nnn(C)c2C(=O)O)nc1.COC(=O)c1ccc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)nc1.COC(=O)c1ccc(Br)nc1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(C#N)(C3)C4)cn2)nnn1C)c1cc(F)cnc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)nnn1C)c1cc(F)cnc1F.Cn1nnc(Br)c1C(=O)O.

What is the InChIKey of 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?

The InChIKey is NCLZDISUAJPQQG-XHPDSXGSSA-N. The full InChI is InChI=1S/C25H22F2N6O3.C19H17F2N5O4.C18H15F2N5O4.C11H10N4O4.C7H6BrNO2.C4H4BrN3O2/c1-14(17-5-16(26)9-30-23(17)27)36-21(35)6-19-22(31-32-33(19)2)18-4-3-15(8-29-18)20(34)7-24-10-25(11-24,12-24)13-28;1-10(13-6-12(20)9-23-18(13)21)30-16(27)7-15-17(24-25-26(15)2)14-5-4-11(8-22-14)19(28)29-3;1-9(12-5-11(19)8-22-17(12)20)29-15(26)6-14-16(23-24-25(14)2)13-4-3-10(7-21-13)18(27)28;1-15-9(10(16)17)8(13-14-15)7-4-3-6(5-12-7)11(18)19-2;1-11-7(10)5-2-3-6(8)9-4-5;1-8-2(4(9)10)3(5)6-7-8/h3-5,8-9,14H,6-7,10-12H2,1-2H3;4-6,8-10H,7H2,1-3H3;3-5,7-9H,6H2,1-2H3,(H,27,28);3-5H,1-2H3,(H,16,17);2-4H,1H3;1H3,(H,9,10)/t14-,24?,25?;10-;9-;;;/m111.../s1.

What are the key properties of 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate?

5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate has a molecular weight of 1997.46 g/mol, XLogP of 10.21, 25 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-methyltriazole-4-carboxylic acid;6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[5-[2-(3-cyano-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-(5-methoxycarbonyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;methyl 6-bromopyridine-3-carboxylate;methyl 6-[5-[2-[(1R)-1-(2,5-difluoro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methyltriazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 167626002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).