tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride

C92H98ClN23O15S3 — CID 158174742

About tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride

tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride (PubChem CID 158174742) has the molecular formula C92H98ClN23O15S3 and a molecular weight of 1897.60 g/mol. Its IUPAC name is tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride
• PubChem CID: 158174742
• Molecular Formula: C92H98ClN23O15S3
• Molecular Weight: 1897.60 g/mol
• Exact Mass: 1895.65
• IUPAC Name: tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride
• SMILES: CC(C)(C)OC(=O)Cc1ccn2nc(-c3ccccc3)nc2c1.CCc1csc(-c2cnn(C)c2C(=O)CO)n1.CCc1csc(-c2cnn(C)c2C(=O)O)n1.COC(=O)c1cc[n+](N)c(N)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)CO)n1.Cl.Nc1ccn2nc(-c3ccccc3)nc2c1.O=C(O)c1ccn2nc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C18H19N3O2.C13H9N3O2.C12H14N4O2.C12H10N4.C11H13N3O2S.C10H11N3O2S.C9H12O3S.C7H9N3O2.ClH/c1-18(2,3)23-16(22)12-13-9-10-21-15(11-13)19-17(20-21)14-7-5-4-6-8-14;17-13(18)10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;1-7-4-13-8(2)15-11(7)9-5-14-16(3)12(9)10(18)6-17;13-10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;1-3-7-6-17-11(13-7)8-4-12-14(2)10(8)9(16)5-15;1-3-6-5-16-9(12-6)7-4-11-13(2)8(7)10(14)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-12-7(11)5-2-3-10(9)6(8)4-5;/h4-11H,12H2,1-3H3;1-8H,(H,17,18);4-5,17H,6H2,1-3H3;1-8H,13H2;4,6,15H,3,5H2,1-2H3;4-5H,3H2,1-2H3,(H,14,15);4-5H,1-3H3,(H,10,11,12);2-4,8H,9H2,1H3;1H
• InChIKey: DSMSMZPKPGFOHM-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 536.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.60
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride?

The IUPAC name of tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride (CID 158174742) is tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride.

What is the SMILES notation for tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride?

The canonical SMILES for tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride is CC(C)(C)OC(=O)Cc1ccn2nc(-c3ccccc3)nc2c1.CCc1csc(-c2cnn(C)c2C(=O)CO)n1.CCc1csc(-c2cnn(C)c2C(=O)O)n1.COC(=O)c1cc[n+](N)c(N)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ncc(C)c(-c2cnn(C)c2C(=O)CO)n1.Cl.Nc1ccn2nc(-c3ccccc3)nc2c1.O=C(O)c1ccn2nc(-c3ccccc3)nc2c1.

What is the InChIKey of tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride?

The InChIKey is DSMSMZPKPGFOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C13H9N3O2.C12H14N4O2.C12H10N4.C11H13N3O2S.C10H11N3O2S.C9H12O3S.C7H9N3O2.ClH/c1-18(2,3)23-16(22)12-13-9-10-21-15(11-13)19-17(20-21)14-7-5-4-6-8-14;17-13(18)10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;1-7-4-13-8(2)15-11(7)9-5-14-16(3)12(9)10(18)6-17;13-10-6-7-16-11(8-10)14-12(15-16)9-4-2-1-3-5-9;1-3-7-6-17-11(13-7)8-4-12-14(2)10(8)9(16)5-15;1-3-6-5-16-9(12-6)7-4-11-13(2)8(7)10(14)15;1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-12-7(11)5-2-3-10(9)6(8)4-5;/h4-11H,12H2,1-3H3;1-8H,(H,17,18);4-5,17H,6H2,1-3H3;1-8H,13H2;4,6,15H,3,5H2,1-2H3;4-5H,3H2,1-2H3,(H,14,15);4-5H,1-3H3,(H,10,11,12);2-4,8H,9H2,1H3;1H.

What are the key properties of tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride?

tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride has a molecular weight of 1897.60 g/mol, XLogP of 12.10, 18 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;1-[4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(4-ethyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;methyl 1,2-diaminopyridin-1-ium-4-carboxylate;2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-amine;2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid;2,4,6-trimethylbenzenesulfonate;hydrochloride is sourced from PubChem (CID 158174742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).