tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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

C93H94ClN25O15S — CID 157268505

About tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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 157268505) has the molecular formula C93H94ClN25O15S and a molecular weight of 1869.45 g/mol. Its IUPAC name is tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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: 157268505
• Molecular Formula: C93H94ClN25O15S
• Molecular Weight: 1869.45 g/mol
• Exact Mass: 1867.68
• IUPAC Name: tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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.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.Cc1ncc(C)c(-c2cnn(C)c2C(=O)O)n1.Cl.Cn1ncc(-c2ccc(C#N)cn2)c1C(=O)O.Nc1ccn2nc(-c3ccccc3)nc2c1.O=C(O)c1ccn2nc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C18H19N3O2.C13H9N3O2.C12H14N4O2.C12H10N4.C11H12N4O2.C11H8N4O2.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;1-6-4-12-7(2)14-9(6)8-5-13-15(3)10(8)11(16)17;1-15-10(11(16)17)8(6-14-15)9-3-2-7(4-12)5-13-9;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;4-5H,1-3H3,(H,16,17);2-3,5-6H,1H3,(H,16,17);4-5H,1-3H3,(H,10,11,12);2-4,8H,9H2,1H3;1H
• InChIKey: BAVVPODOGRAHRH-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 573.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 15
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1869.45
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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 157268505) is tert-butyl 2-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)acetate;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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.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.Cc1ncc(C)c(-c2cnn(C)c2C(=O)O)n1.Cl.Cn1ncc(-c2ccc(C#N)cn2)c1C(=O)O.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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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 BAVVPODOGRAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C13H9N3O2.C12H14N4O2.C12H10N4.C11H12N4O2.C11H8N4O2.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;1-6-4-12-7(2)14-9(6)8-5-13-15(3)10(8)11(16)17;1-15-10(11(16)17)8(6-14-15)9-3-2-7(4-12)5-13-9;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;4-5H,1-3H3,(H,16,17);2-3,5-6H,1H3,(H,16,17);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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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 1869.45 g/mol, XLogP of 11.26, 15 rotatable bonds, 7 hydrogen bond donors, and 36 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;4-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,5-dimethylpyrimidin-4-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 157268505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).