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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride

C93H93ClN25O15S+ — CID 162117903

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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride (PubChem CID 162117903) has the molecular formula C93H93ClN25O15S+ and a molecular weight of 1868.45 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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride
• PubChem CID: 162117903
• Molecular Formula: C93H93ClN25O15S+
• Molecular Weight: 1868.45 g/mol
• Exact Mass: 1866.67
• 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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride
• SMILES: CC(C)(C)OC(=O)Cc1ccn2nc(-c3ccccc3)nc2c1.COC(=O)c1cc[n+](N)c(NOS(=O)(=O)c2c(C)cc(C)cc2C)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.C16H19N3O5S.C13H9N3O2.C12H14N4O2.C12H10N4.C11H12N4O2.C11H8N4O2.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;1-10-7-11(2)15(12(3)8-10)25(21,22)24-18-14-9-13(16(20)23-4)5-6-19(14)17;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;/h4-11H,12H2,1-3H3;5-9H,17H2,1-4H3;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);1H/p+1
• InChIKey: LSKIFNRAQVBZAE-UHFFFAOYSA-O
• XLogP: 11.82
• TPSA: 545.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.45
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride (CID 162117903) 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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride is CC(C)(C)OC(=O)Cc1ccn2nc(-c3ccccc3)nc2c1.COC(=O)c1cc[n+](N)c(NOS(=O)(=O)c2c(C)cc(C)cc2C)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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride?

The InChIKey is LSKIFNRAQVBZAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O2.C16H19N3O5S.C13H9N3O2.C12H14N4O2.C12H10N4.C11H12N4O2.C11H8N4O2.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;1-10-7-11(2)15(12(3)8-10)25(21,22)24-18-14-9-13(16(20)23-4)5-6-19(14)17;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;/h4-11H,12H2,1-3H3;5-9H,17H2,1-4H3;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);1H/p+1.

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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride has a molecular weight of 1868.45 g/mol, XLogP of 11.82, 18 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-amino-2-[(2,4,6-trimethylphenyl)sulfonyloxyamino]pyridin-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;hydrochloride is sourced from PubChem (CID 162117903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).