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

C20H26N4O3SSi — CID 18696608

IUPAC5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccsc1CO/N=C(/C)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/h7-12H,13H2,1-6H3/b22-14-
InChIKeyCLPHOGMQZWESDU-HMAPJEAMSA-N
MW430.61 g/mol
LogP3.13
Rot. Bonds7

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

5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one (PubChem CID 18696608) has the molecular formula C20H26N4O3SSi and a molecular weight of 430.61 g/mol. Its IUPAC name is 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
PubChem CID18696608
Molecular FormulaC20H26N4O3SSi
Molecular Weight430.61 g/mol
Exact Mass430.15
IUPAC Name5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
SMILESCOc1nn(C)c(=O)n1-c1ccsc1CO/N=C(/C)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/h7-12H,13H2,1-6H3/b22-14-
InChIKeyCLPHOGMQZWESDU-HMAPJEAMSA-N
XLogP3.13
TPSA70.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-2-methyl-4-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 18696598
5-Methoxy-2-methyl-4-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 54571701
5-methoxy-2-methyl-4-[5-methyl-2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 88321124
5-Methoxy-2-methyl-4-[5-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 88321125
5-Methoxy-2-methyl-4-[2-[[2-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 88321269
5-Methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 53727647
5-Methoxy-2-methyl-4-[2-[[1-(3-trimethylsilylphenyl)ethenylamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one
CID 57258186
5-methoxy-2-methyl-4-[2-[[(E)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazolidin-3-one
CID 139797483
5-methoxy-2-methyl-4-[2-[[(E)-1-[4-[(E)-C-methyl-N-(thiophen-3-ylmethoxy)carbonimidoyl]phenyl]ethylideneamino]oxymethyl]phenyl]-1,2,4-triazol-3-one
CID 9849050

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one (CID 18696608) is 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one is COc1nn(C)c(=O)n1-c1ccsc1CO/N=C(/C)c1cccc([Si](C)(C)C)c1.
What is the InChIKey of 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
The InChIKey is CLPHOGMQZWESDU-HMAPJEAMSA-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/h7-12H,13H2,1-6H3/b22-14-.
What are the key properties of 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one?
5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one has a molecular weight of 430.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-4-[2-[[(Z)-1-(3-trimethylsilylphenyl)ethylideneamino]oxymethyl]thiophen-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 18696608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).