2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C36H41Cl2N8O4+ — CID 162478070

IUPAC2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](C)cn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C36H41Cl2N8O4/c1-4-26(2)46-35(47)45(24-40-46)30-8-6-28(7-9-30)42-15-17-43(18-16-42)29-10-12-31(13-11-29)48-20-32-21-49-36(50-32,22-44-25-41(3)23-39-44)33-14-5-27(37)19-34(33)38/h5-14,19,23-26,32H,4,15-18,20-22H2,1-3H3/q+1
InChIKeyZSLDAMFJPSLGMP-UHFFFAOYSA-N
MW720.68 g/mol
LogP5.01
Rot. Bonds11

About 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 162478070) has the molecular formula C36H41Cl2N8O4+ and a molecular weight of 720.68 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID162478070
Molecular FormulaC36H41Cl2N8O4+
Molecular Weight720.68 g/mol
Exact Mass719.26
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](C)cn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C36H41Cl2N8O4/c1-4-26(2)46-35(47)45(24-40-46)30-8-6-28(7-9-30)42-15-17-43(18-16-42)29-10-12-31(13-11-29)48-20-32-21-49-36(50-32,22-44-25-41(3)23-39-44)33-14-5-27(37)19-34(33)38/h5-14,19,23-26,32H,4,15-18,20-22H2,1-3H3/q+1
InChIKeyZSLDAMFJPSLGMP-UHFFFAOYSA-N
XLogP5.01
TPSA95.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.68
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 162478070) is 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-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(Cn6c[n+](C)cn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is ZSLDAMFJPSLGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N8O4/c1-4-26(2)46-35(47)45(24-40-46)30-8-6-28(7-9-30)42-15-17-43(18-16-42)29-10-12-31(13-11-29)48-20-32-21-49-36(50-32,22-44-25-41(3)23-39-44)33-14-5-27(37)19-34(33)38/h5-14,19,23-26,32H,4,15-18,20-22H2,1-3H3/q+1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-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-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 720.68 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-[(4-methyl-1,2,4-triazol-4-ium-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 162478070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).