calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine

C80H83Br4CaKN14O8S4 — CID 159801609

About calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine

calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine (PubChem CID 159801609) has the molecular formula C80H83Br4CaKN14O8S4 and a molecular weight of 1895.69 g/mol. Its IUPAC name is calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine.

Molecular Properties

• Compound Name: calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine
• PubChem CID: 159801609
• Molecular Formula: C80H83Br4CaKN14O8S4
• Molecular Weight: 1895.69 g/mol
• Exact Mass: 1890.14
• IUPAC Name: calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine
• SMILES: C1CNCCN1.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-].[Ca+2].[H-].[H-].[K+]
• InChI: InChI=1S/4C19H18BrN3O2S.C4H10N2.Ca.K.2H/c4*1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15;1-2-6-4-3-5-1;;;;/h4*3-6,9-11H,7-8H2,1-2H3,(H,24,25);5-6H,1-4H2;;;;/q;;;;;+2;+1;2*-1/p-1
• InChIKey: UVNYBJSPVPRVBT-UHFFFAOYSA-M
• XLogP: 14.76
• TPSA: 298.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.69
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine?

The IUPAC name of calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine (CID 159801609) is calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine.

What is the SMILES notation for calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine?

The canonical SMILES for calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine is C1CNCCN1.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)O.CC(C)(Sc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)C(=O)[O-].[Ca+2].[H-].[H-].[K+].

What is the InChIKey of calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine?

The InChIKey is UVNYBJSPVPRVBT-UHFFFAOYSA-M. The full InChI is InChI=1S/4C19H18BrN3O2S.C4H10N2.Ca.K.2H/c4*1-19(2,16(24)25)26-18-22-21-17(20)23(18)15-10-9-12(11-7-8-11)13-5-3-4-6-14(13)15;1-2-6-4-3-5-1;;;;/h4*3-6,9-11H,7-8H2,1-2H3,(H,24,25);5-6H,1-4H2;;;;/q;;;;;+2;+1;2*-1/p-1.

What are the key properties of calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine?

calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine has a molecular weight of 1895.69 g/mol, XLogP of 14.76, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;potassium;2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoate;tris(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoic acid);hydride;piperazine is sourced from PubChem (CID 159801609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).