4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one

C31H30Cl2N8O4 — CID 14349865

IUPAC4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
InChIInChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)
InChIKeyFBAPZOQKYAPBHI-UHFFFAOYSA-N
MW649.54 g/mol
LogP4.13
Rot. Bonds9

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

4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 14349865) has the molecular formula C31H30Cl2N8O4 and a molecular weight of 649.54 g/mol. Its IUPAC name is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
PubChem CID14349865
Molecular FormulaC31H30Cl2N8O4
Molecular Weight649.54 g/mol
Exact Mass648.18
IUPAC Name4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1
InChIInChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42)
InChIKeyFBAPZOQKYAPBHI-UHFFFAOYSA-N
XLogP4.13
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one (CID 14349865) is 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1-c1ccc(N2CCN(c3ccc(OCC4COC(Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FBAPZOQKYAPBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N8O4/c32-22-1-10-28(29(33)15-22)31(18-40-20-34-19-36-40)44-17-27(45-31)16-43-26-8-6-24(7-9-26)39-13-11-38(12-14-39)23-2-4-25(5-3-23)41-21-35-37-30(41)42/h1-10,15,19-21,27H,11-14,16-18H2,(H,37,42).
What are the key properties of 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one?
4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 649.54 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 14349865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).