4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one

C24H35N5O3Si — CID 70649153

IUPAC4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one
SMILESC[Si](C)(C)CCOCn1ncn(C2C=CC(N3CCN(c4ccc(O)cc4)CC3)=CC2)c1=O
InChIInChI=1S/C24H35N5O3Si/c1-33(2,3)17-16-32-19-29-24(31)28(18-25-29)22-6-4-20(5-7-22)26-12-14-27(15-13-26)21-8-10-23(30)11-9-21/h4-6,8-11,18,22,30H,7,12-17,19H2,1-3H3
InChIKeyVGIZIBODPKLSRG-UHFFFAOYSA-N
MW469.66 g/mol
LogP3.27
Rot. Bonds8

About 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one

4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one (PubChem CID 70649153) has the molecular formula C24H35N5O3Si and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one
PubChem CID70649153
Molecular FormulaC24H35N5O3Si
Molecular Weight469.66 g/mol
Exact Mass469.25
IUPAC Name4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one
SMILESC[Si](C)(C)CCOCn1ncn(C2C=CC(N3CCN(c4ccc(O)cc4)CC3)=CC2)c1=O
InChIInChI=1S/C24H35N5O3Si/c1-33(2,3)17-16-32-19-29-24(31)28(18-25-29)22-6-4-20(5-7-22)26-12-14-27(15-13-26)21-8-10-23(30)11-9-21/h4-6,8-11,18,22,30H,7,12-17,19H2,1-3H3
InChIKeyVGIZIBODPKLSRG-UHFFFAOYSA-N
XLogP3.27
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one (CID 70649153) is 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one is C[Si](C)(C)CCOCn1ncn(C2C=CC(N3CCN(c4ccc(O)cc4)CC3)=CC2)c1=O.
What is the InChIKey of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one?
The InChIKey is VGIZIBODPKLSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3Si/c1-33(2,3)17-16-32-19-29-24(31)28(18-25-29)22-6-4-20(5-7-22)26-12-14-27(15-13-26)21-8-10-23(30)11-9-21/h4-6,8-11,18,22,30H,7,12-17,19H2,1-3H3.
What are the key properties of 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one?
4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one has a molecular weight of 469.66 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]cyclohexa-2,4-dien-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 70649153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).