5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride

C54H58Br2ClN23O14S — CID 160634205

About 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride

5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride (PubChem CID 160634205) has the molecular formula C54H58Br2ClN23O14S and a molecular weight of 1480.53 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride
• PubChem CID: 160634205
• Molecular Formula: C54H58Br2ClN23O14S
• Molecular Weight: 1480.53 g/mol
• Exact Mass: 1477.23
• IUPAC Name: 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(-c2ccc(Br)cn2)nnn1C.COC(=O)c1c(-c2ccc(N)cn2)nnn1C.COC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C.Cl.Cn1nnc(-c2ccc(Br)cn2)c1C(=O)O.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1C(=O)O
• InChI: InChI=1S/C15H19N5O4.C10H9BrN4O2.C10H11N5O4S.C10H11N5O2.C9H7BrN4O2.ClH/c1-15(2,3)24-14(22)17-9-6-7-10(16-8-9)11-12(13(21)23-5)20(4)19-18-11;1-15-9(10(16)17-2)8(13-14-15)7-4-3-6(11)5-12-7;1-15-9(10(16)17)8(12-14-15)7-4-3-6(5-11-7)13-20(2,18)19;1-15-9(10(16)17-2)8(13-14-15)7-4-3-6(11)5-12-7;1-14-8(9(15)16)7(12-13-14)6-3-2-5(10)4-11-6;/h6-8H,1-5H3,(H,17,22);3-5H,1-2H3;3-5,13H,1-2H3,(H,16,17);3-5H,11H2,1-2H3;2-4H,1H3,(H,15,16);1H
• InChIKey: YCTGPKOGVWZAKM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 482.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride?

The IUPAC name of 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride (CID 160634205) is 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride.

What is the SMILES notation for 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride?

The canonical SMILES for 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride is COC(=O)c1c(-c2ccc(Br)cn2)nnn1C.COC(=O)c1c(-c2ccc(N)cn2)nnn1C.COC(=O)c1c(-c2ccc(NC(=O)OC(C)(C)C)cn2)nnn1C.Cl.Cn1nnc(-c2ccc(Br)cn2)c1C(=O)O.Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1C(=O)O.

What is the InChIKey of 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride?

The InChIKey is YCTGPKOGVWZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4.C10H9BrN4O2.C10H11N5O4S.C10H11N5O2.C9H7BrN4O2.ClH/c1-15(2,3)24-14(22)17-9-6-7-10(16-8-9)11-12(13(21)23-5)20(4)19-18-11;1-15-9(10(16)17-2)8(13-14-15)7-4-3-6(11)5-12-7;1-15-9(10(16)17)8(12-14-15)7-4-3-6(5-11-7)13-20(2,18)19;1-15-9(10(16)17-2)8(13-14-15)7-4-3-6(11)5-12-7;1-14-8(9(15)16)7(12-13-14)6-3-2-5(10)4-11-6;/h6-8H,1-5H3,(H,17,22);3-5H,1-2H3;3-5,13H,1-2H3,(H,16,17);3-5H,11H2,1-2H3;2-4H,1H3,(H,15,16);1H.

What are the key properties of 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride?

5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride has a molecular weight of 1480.53 g/mol, XLogP of 5.39, 13 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid;methyl 5-(5-amino-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 5-(5-bromo-2-pyridinyl)-3-methyltriazole-4-carboxylate;methyl 3-methyl-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 160634205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).