4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid

C18H21N5O4SSi — CID 140751902

IUPAC4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid
SMILESC[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H21N5O4SSi/c1-29(2,3)11-10-28(26,27)17-15(16-20-22-23-21-16)14(8-9-19-17)12-4-6-13(7-5-12)18(24)25/h4-9H,10-11H2,1-3H3,(H,24,25)(H,20,21,22,23)
InChIKeySBSYPUZJYHAEKP-UHFFFAOYSA-N
MW431.55 g/mol
LogP2.74
Rot. Bonds7

About 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid

4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid (PubChem CID 140751902) has the molecular formula C18H21N5O4SSi and a molecular weight of 431.55 g/mol. Its IUPAC name is 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid
PubChem CID140751902
Molecular FormulaC18H21N5O4SSi
Molecular Weight431.55 g/mol
Exact Mass431.11
IUPAC Name4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid
SMILESC[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H21N5O4SSi/c1-29(2,3)11-10-28(26,27)17-15(16-20-22-23-21-16)14(8-9-19-17)12-4-6-13(7-5-12)18(24)25/h4-9H,10-11H2,1-3H3,(H,24,25)(H,20,21,22,23)
InChIKeySBSYPUZJYHAEKP-UHFFFAOYSA-N
XLogP2.74
TPSA138.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid with MolForge

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Related Compounds

Methyl 4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoate
CID 118257202
4-[2-sulfamoyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoic acid
CID 118257163
methyl 4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]benzoate
CID 122694144
[4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 122694154
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]phenyl]methanol
CID 140751852
methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
CID 140751873
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzamide
CID 140751892
[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol
CID 140751894
methyl 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
CID 140751910

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid (CID 140751902) is 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid is C[Si](C)(C)CCS(=O)(=O)c1nccc(-c2ccc(C(=O)O)cc2)c1-c1nn[nH]n1.
What is the InChIKey of 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid?
The InChIKey is SBSYPUZJYHAEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4SSi/c1-29(2,3)11-10-28(26,27)17-15(16-20-22-23-21-16)14(8-9-19-17)12-4-6-13(7-5-12)18(24)25/h4-9H,10-11H2,1-3H3,(H,24,25)(H,20,21,22,23).
What are the key properties of 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid?
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid has a molecular weight of 431.55 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 140751902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).