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

C29H34Cl2N8O4 — CID 164852700

IUPAC2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)CC3)cc2)c1=O
InChIInChI=1S/C29H34Cl2N8O4/c1-3-21(2)39-28(40)38(20-34-39)24-7-5-23(6-8-24)35-10-12-37(13-11-35)42-16-25-15-41-29(43-25,17-36-19-32-18-33-36)26-9-4-22(30)14-27(26)31/h4-9,14,18-21,25H,3,10-13,15-17H2,1-2H3
InChIKeyPLPAQPJSKJMPAV-UHFFFAOYSA-N
MW629.55 g/mol
LogP3.93
Rot. Bonds10

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

2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 164852700) has the molecular formula C29H34Cl2N8O4 and a molecular weight of 629.55 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID164852700
Molecular FormulaC29H34Cl2N8O4
Molecular Weight629.55 g/mol
Exact Mass628.21
IUPAC Name2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)CC3)cc2)c1=O
InChIInChI=1S/C29H34Cl2N8O4/c1-3-21(2)39-28(40)38(20-34-39)24-7-5-23(6-8-24)35-10-12-37(13-11-35)42-16-25-15-41-29(43-25,17-36-19-32-18-33-36)26-9-4-22(30)14-27(26)31/h4-9,14,18-21,25H,3,10-13,15-17H2,1-2H3
InChIKeyPLPAQPJSKJMPAV-UHFFFAOYSA-N
XLogP3.93
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.55
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 164852700) is 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)CC3)cc2)c1=O.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is PLPAQPJSKJMPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N8O4/c1-3-21(2)39-28(40)38(20-34-39)24-7-5-23(6-8-24)35-10-12-37(13-11-35)42-16-25-15-41-29(43-25,17-36-19-32-18-33-36)26-9-4-22(30)14-27(26)31/h4-9,14,18-21,25H,3,10-13,15-17H2,1-2H3.
What are the key properties of 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 629.55 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 164852700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).