8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate

C88H78Br3Cl5F8N20O12S3 — CID 159347305

About 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate

8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate (PubChem CID 159347305) has the molecular formula C88H78Br3Cl5F8N20O12S3 and a molecular weight of 2272.88 g/mol. Its IUPAC name is 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate.

Molecular Properties

• Compound Name: 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate
• PubChem CID: 159347305
• Molecular Formula: C88H78Br3Cl5F8N20O12S3
• Molecular Weight: 2272.88 g/mol
• Exact Mass: 2266.11
• IUPAC Name: 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate
• SMILES: CCOC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CS(=O)(=O)Cc1nnc2c(Br)ccc(Cl)n12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.Nc1nnc2c(Br)ccc(Cl)n12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/2C27H25ClF2N4O3S.C10H9BrClN3O2.C10H8F4N2O2.C8H7BrClN3O2S.C6H4BrClN4/c2*1-16(11-17-12-18(29)14-19(30)13-17)25-21(6-5-20(31-25)9-10-27(2,3)35)22-7-8-23(28)34-24(15-38(4,36)37)32-33-26(22)34;1-2-17-9(16)5-8-13-14-10-6(11)3-4-7(12)15(8)10;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-16(14,15)4-7-11-12-8-5(9)2-3-6(10)13(7)8;7-3-1-2-4(8)12-5(3)10-11-6(12)9/h2*5-8,12-14,16,35H,11,15H2,1-4H3;3-4H,2,5H2,1H3;3-4,9H,1-2H2,(H,17,18);2-3H,4H2,1H3;1-2H,(H2,9,11)/t2*16-;;3-,4+;;/m00.0../s1
• InChIKey: LGWSMWLCPULFQD-LICLWCEWSA-N
• XLogP: 17.25
• TPSA: 427.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2272.88
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?

The IUPAC name of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate (CID 159347305) is 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate.

What is the SMILES notation for 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?

The canonical SMILES for 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate is CCOC(=O)Cc1nnc2c(Br)ccc(Cl)n12.CS(=O)(=O)Cc1nnc2c(Br)ccc(Cl)n12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)n2c(CS(C)(=O)=O)nnc12.Nc1nnc2c(Br)ccc(Cl)n12.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?

The InChIKey is LGWSMWLCPULFQD-LICLWCEWSA-N. The full InChI is InChI=1S/2C27H25ClF2N4O3S.C10H9BrClN3O2.C10H8F4N2O2.C8H7BrClN3O2S.C6H4BrClN4/c2*1-16(11-17-12-18(29)14-19(30)13-17)25-21(6-5-20(31-25)9-10-27(2,3)35)22-7-8-23(28)34-24(15-38(4,36)37)32-33-26(22)34;1-2-17-9(16)5-8-13-14-10-6(11)3-4-7(12)15(8)10;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-16(14,15)4-7-11-12-8-5(9)2-3-6(10)13(7)8;7-3-1-2-4(8)12-5(3)10-11-6(12)9/h2*5-8,12-14,16,35H,11,15H2,1-4H3;3-4H,2,5H2,1H3;3-4,9H,1-2H2,(H,17,18);2-3H,4H2,1H3;1-2H,(H2,9,11)/t2*16-;;3-,4+;;/m00.0../s1.

What are the key properties of 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate?

8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate has a molecular weight of 2272.88 g/mol, XLogP of 17.25, 20 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridine;8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-amine;bis(4-[5-[5-chloro-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-6-[(2S)-1-(3,5-difluorophenyl)propan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-ol);2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;ethyl 2-(8-bromo-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetate is sourced from PubChem (CID 159347305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).