5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one

C20H26N4O3SSi — CID 57258186

IUPAC5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
SMILESC=C(NOCc1sccc1-n1c(OC)nn(C)c1=O)c1cccc([Si](C)(C)C)c1
InChIInChI=1S/C20H26N4O3SSi/c1-14(15-8-7-9-16(12-15)29(4,5)6)22-27-13-18-17(10-11-28-18)24-19(26-3)21-23(2)20(24)25/h7-12,22H,1,13H2,2-6H3
InChIKeyLFTYVTCCATWEOL-UHFFFAOYSA-N
MW430.61 g/mol
LogP2.88
Rot. Bonds8

About 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one

5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one (PubChem CID 57258186) has the molecular formula C20H26N4O3SSi and a molecular weight of 430.61 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
PubChem CID57258186
Molecular FormulaC20H26N4O3SSi
Molecular Weight430.61 g/mol
Exact Mass430.15
IUPAC Name5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
SMILESC=C(NOCc1sccc1-n1c(OC)nn(C)c1=O)c1cccc([Si](C)(C)C)c1
InChIInChI=1S/C20H26N4O3SSi/c1-14(15-8-7-9-16(12-15)29(4,5)6)22-27-13-18-17(10-11-28-18)24-19(26-3)21-23(2)20(24)25/h7-12,22H,1,13H2,2-6H3
InChIKeyLFTYVTCCATWEOL-UHFFFAOYSA-N
XLogP2.88
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one (CID 57258186) is 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one is C=C(NOCc1sccc1-n1c(OC)nn(C)c1=O)c1cccc([Si](C)(C)C)c1.
What is the InChIKey of 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The InChIKey is LFTYVTCCATWEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3SSi/c1-14(15-8-7-9-16(12-15)29(4,5)6)22-27-13-18-17(10-11-28-18)24-19(26-3)21-23(2)20(24)25/h7-12,22H,1,13H2,2-6H3.
What are the key properties of 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one has a molecular weight of 430.61 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 57258186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).