methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate

C19H23N5O2SSi — CID 140751873

IUPACmethyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(SCC[Si](C)(C)C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C19H23N5O2SSi/c1-26-19(25)14-7-5-13(6-8-14)15-9-10-20-18(27-11-12-28(2,3)4)16(15)17-21-23-24-22-17/h5-10H,11-12H2,1-4H3,(H,21,22,23,24)
InChIKeyKPDCYACSXMCORX-UHFFFAOYSA-N
MW413.58 g/mol
LogP4.15
Rot. Bonds7

About methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate

methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate (PubChem CID 140751873) has the molecular formula C19H23N5O2SSi and a molecular weight of 413.58 g/mol. Its IUPAC name is methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
PubChem CID140751873
Molecular FormulaC19H23N5O2SSi
Molecular Weight413.58 g/mol
Exact Mass413.13
IUPAC Namemethyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(SCC[Si](C)(C)C)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C19H23N5O2SSi/c1-26-19(25)14-7-5-13(6-8-14)15-9-10-20-18(27-11-12-28(2,3)4)16(15)17-21-23-24-22-17/h5-10H,11-12H2,1-4H3,(H,21,22,23,24)
InChIKeyKPDCYACSXMCORX-UHFFFAOYSA-N
XLogP4.15
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-({[4-amino-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzoate
CID 1179061
Methyl 4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoate
CID 118257202
Methyl 4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51172849
Methyl 4-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 57464245
Methyl 4-[[4-ethyl-5-(2-methylsulfanyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464259
methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
CID 122694144
4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
CID 122694156
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzamide
CID 140751892
Methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
CID 140751899
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid
CID 140751902
methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
CID 140751910
Methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate
CID 159421337

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate (CID 140751873) is methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccnc(SCC[Si](C)(C)C)c2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
The InChIKey is KPDCYACSXMCORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2SSi/c1-26-19(25)14-7-5-13(6-8-14)15-9-10-20-18(27-11-12-28(2,3)4)16(15)17-21-23-24-22-17/h5-10H,11-12H2,1-4H3,(H,21,22,23,24).
What are the key properties of methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate has a molecular weight of 413.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 140751873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).