2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C99H114N30O12 — CID 157263150

About 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 157263150) has the molecular formula C99H114N30O12 and a molecular weight of 1916.20 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 157263150
• Molecular Formula: C99H114N30O12
• Molecular Weight: 1916.20 g/mol
• Exact Mass: 1914.92
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccncn6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6cnccn6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ncccn6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/3C33H38N10O4/c1-3-25(2)43-32(44)41(24-38-43)28-7-5-26(6-8-28)39-17-19-40(20-18-39)27-9-11-29(12-10-27)45-21-30-22-46-33(47-30,23-42-36-15-16-37-42)31-34-13-4-14-35-31;1-3-25(2)43-32(44)41(24-38-43)28-6-4-26(5-7-28)39-16-18-40(19-17-39)27-8-10-29(11-9-27)45-21-30-22-46-33(47-30,23-42-36-14-15-37-42)31-20-34-12-13-35-31;1-3-25(2)43-32(44)41(24-38-43)28-6-4-26(5-7-28)39-16-18-40(19-17-39)27-8-10-29(11-9-27)45-20-30-21-46-33(47-30,22-42-36-14-15-37-42)31-12-13-34-23-35-31/h4-16,24-25,30H,3,17-23H2,1-2H3;4-15,20,24-25,30H,3,16-19,21-23H2,1-2H3;4-15,23-25,30H,3,16-22H2,1-2H3
• InChIKey: AXRSWLPHYGUUBK-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 391.44 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 33
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.20
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 157263150) is 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ccncn6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6cnccn6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6nccn6)(c6ncccn6)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is AXRSWLPHYGUUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H38N10O4/c1-3-25(2)43-32(44)41(24-38-43)28-7-5-26(6-8-28)39-17-19-40(20-18-39)27-9-11-29(12-10-27)45-21-30-22-46-33(47-30,23-42-36-15-16-37-42)31-34-13-4-14-35-31;1-3-25(2)43-32(44)41(24-38-43)28-6-4-26(5-7-28)39-16-18-40(19-17-39)27-8-10-29(11-9-27)45-21-30-22-46-33(47-30,23-42-36-14-15-37-42)31-20-34-12-13-35-31;1-3-25(2)43-32(44)41(24-38-43)28-6-4-26(5-7-28)39-16-18-40(19-17-39)27-8-10-29(11-9-27)45-20-30-21-46-33(47-30,22-42-36-14-15-37-42)31-12-13-34-23-35-31/h4-16,24-25,30H,3,17-23H2,1-2H3;4-15,20,24-25,30H,3,16-19,21-23H2,1-2H3;4-15,23-25,30H,3,16-22H2,1-2H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 1916.20 g/mol, XLogP of 9.18, 33 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[2-pyrazin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-2-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[2-pyrimidin-4-yl-2-(triazol-2-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 157263150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).