2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C35H39Cl2N9O4 — CID 122540828

About 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 122540828) has the molecular formula C35H39Cl2N9O4 and a molecular weight of 720.66 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 122540828
• Molecular Formula: C35H39Cl2N9O4
• Molecular Weight: 720.66 g/mol
• Exact Mass: 719.25
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cn4)C(C)C3)cc2)c1=O
• InChI: InChI=1S/C35H39Cl2N9O4/c1-4-24(2)46-34(47)45(23-41-46)28-8-6-27(7-9-28)42-13-14-44(25(3)17-42)33-12-10-29(16-39-33)48-18-30-19-49-35(50-30,20-43-22-38-21-40-43)31-11-5-26(36)15-32(31)37/h5-12,15-16,21-25,30H,4,13-14,17-20H2,1-3H3
• InChIKey: XHCFRTPHQMKYED-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 117.59 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.66
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 122540828) is 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cn4)C(C)C3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is XHCFRTPHQMKYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2N9O4/c1-4-24(2)46-34(47)45(23-41-46)28-8-6-27(7-9-28)42-13-14-44(25(3)17-42)33-12-10-29(16-39-33)48-18-30-19-49-35(50-30,20-43-22-38-21-40-43)31-11-5-26(36)15-32(31)37/h5-12,15-16,21-25,30H,4,13-14,17-20H2,1-3H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 720.66 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[5-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-pyridinyl]-3-methylpiperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 122540828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).