sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride

C120H135Cl2F4N32NaO12 — CID 159922069

About sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride

sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride (PubChem CID 159922069) has the molecular formula C120H135Cl2F4N32NaO12 and a molecular weight of 2387.50 g/mol. Its IUPAC name is sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride.

Molecular Properties

• Compound Name: sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride
• PubChem CID: 159922069
• Molecular Formula: C120H135Cl2F4N32NaO12
• Molecular Weight: 2387.50 g/mol
• Exact Mass: 2385.01
• IUPAC Name: sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride
• SMILES: CC(C)(C)OC(=O)CC1CCn2nc(-c3ccc(F)cc3)nc2C1.CC(C)(C)OC(=O)CC1CCn2nc(-c3ccccc3)nc2C1.Cl.Cl.NC1CCn2nc(-c3ccccc3)nc2C1.Nc1ccn2nc(N3CCCC3)nc2c1.Nc1ccn2nc(N3CCCC3)nc2c1.O=C(O)C1CCn2nc(-c3ccc(F)cc3)nc2C1.O=C(O)C1CCn2nc(-c3ccc(F)cc3)nc2C1.O=C(O)C1CCn2nc(-c3ccccc3)nc2C1.O=C([O-])C1CCn2nc(-c3ccc(F)cc3)nc2C1.[Na+]
• InChI: InChI=1S/C18H22FN3O2.C18H23N3O2.3C13H12FN3O2.C13H13N3O2.C12H14N4.2C10H13N5.2ClH.Na/c1-18(2,3)24-16(23)11-12-8-9-22-15(10-12)20-17(21-22)13-4-6-14(19)7-5-13;1-18(2,3)23-16(22)12-13-9-10-21-15(11-13)19-17(20-21)14-7-5-4-6-8-14;3*14-10-3-1-8(2-4-10)12-15-11-7-9(13(18)19)5-6-17(11)16-12;17-13(18)10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;13-10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;2*11-8-3-6-15-9(7-8)12-10(13-15)14-4-1-2-5-14;;;/h4-7,12H,8-11H2,1-3H3;4-8,13H,9-12H2,1-3H3;3*1-4,9H,5-7H2,(H,18,19);1-5,10H,6-8H2,(H,17,18);1-5,10H,6-8,13H2;2*3,6-7H,1-2,4-5,11H2;2*1H;/q;;;;;;;;;;;+1/p-1
• InChIKey: ZBSRTSLBTILPRI-UHFFFAOYSA-M
• XLogP: 12.96
• TPSA: 564.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 17
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2387.50
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride?

The IUPAC name of sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride (CID 159922069) is sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride.

What is the SMILES notation for sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride?

The canonical SMILES for sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride is CC(C)(C)OC(=O)CC1CCn2nc(-c3ccc(F)cc3)nc2C1.CC(C)(C)OC(=O)CC1CCn2nc(-c3ccccc3)nc2C1.Cl.Cl.NC1CCn2nc(-c3ccccc3)nc2C1.Nc1ccn2nc(N3CCCC3)nc2c1.Nc1ccn2nc(N3CCCC3)nc2c1.O=C(O)C1CCn2nc(-c3ccc(F)cc3)nc2C1.O=C(O)C1CCn2nc(-c3ccc(F)cc3)nc2C1.O=C(O)C1CCn2nc(-c3ccccc3)nc2C1.O=C([O-])C1CCn2nc(-c3ccc(F)cc3)nc2C1.[Na+].

What is the InChIKey of sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride?

The InChIKey is ZBSRTSLBTILPRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22FN3O2.C18H23N3O2.3C13H12FN3O2.C13H13N3O2.C12H14N4.2C10H13N5.2ClH.Na/c1-18(2,3)24-16(23)11-12-8-9-22-15(10-12)20-17(21-22)13-4-6-14(19)7-5-13;1-18(2,3)23-16(22)12-13-9-10-21-15(11-13)19-17(20-21)14-7-5-4-6-8-14;3*14-10-3-1-8(2-4-10)12-15-11-7-9(13(18)19)5-6-17(11)16-12;17-13(18)10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;13-10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;2*11-8-3-6-15-9(7-8)12-10(13-15)14-4-1-2-5-14;;;/h4-7,12H,8-11H2,1-3H3;4-8,13H,9-12H2,1-3H3;3*1-4,9H,5-7H2,(H,18,19);1-5,10H,6-8H2,(H,17,18);1-5,10H,6-8,13H2;2*3,6-7H,1-2,4-5,11H2;2*1H;/q;;;;;;;;;;;+1/p-1.

What are the key properties of sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride?

sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride has a molecular weight of 2387.50 g/mol, XLogP of 12.96, 17 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl 2-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetate;tert-butyl 2-(2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate;bis(2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid);2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;bis(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-amine);dihydrochloride is sourced from PubChem (CID 159922069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).