[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol

C18H23N5O3SSi — CID 140751894

IUPAC[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol
SMILESC[Si](C)(C)CCS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H23N5O3SSi/c1-28(2,3)9-8-27(25,26)16-11-19-10-15(17(16)18-20-22-23-21-18)14-6-4-13(12-24)5-7-14/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,20,21,22,23)
InChIKeyAVPQXKCCOSQMME-UHFFFAOYSA-N
MW417.57 g/mol
LogP2.53
Rot. Bonds7

About [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol

[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol (PubChem CID 140751894) has the molecular formula C18H23N5O3SSi and a molecular weight of 417.57 g/mol. Its IUPAC name is [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol
PubChem CID140751894
Molecular FormulaC18H23N5O3SSi
Molecular Weight417.57 g/mol
Exact Mass417.13
IUPAC Name[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol
SMILESC[Si](C)(C)CCS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIInChI=1S/C18H23N5O3SSi/c1-28(2,3)9-8-27(25,26)16-11-19-10-15(17(16)18-20-22-23-21-18)14-6-4-13(12-24)5-7-14/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,20,21,22,23)
InChIKeyAVPQXKCCOSQMME-UHFFFAOYSA-N
XLogP2.53
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(4-(Hydroxymethyl)phenyl)-4-(1H-tetrazol-5-yl)pyridine-3-sulfonamide
CID 118257448
(3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide
CID 118257356
[4-[4-methylsulfonyl-3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methanol
CID 122694148
[4-[2-methylsulfonyl-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 122694154
[4-[5-methylsulfonyl-4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methanol
CID 122694181
[5-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methanol
CID 122694256
[4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]phenyl]methanol
CID 140751852
trimethyl-[2-[[4-[4-(oxan-4-yl)phenyl]-3-(2H-tetrazol-5-yl)-2-pyridinyl]sulfonyl]ethyl]silane
CID 140751872
3-[4-(Hydroxymethyl)phenyl]-5-(2-trimethylsilylethylsulfonyl)pyridine-4-carbonitrile
CID 140751898
4-[3-(2H-tetrazol-5-yl)-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoic acid
CID 140751902
[4-[3-(2H-tetrazol-5-yl)-4-(2-trimethylsilylethylsulfonyl)-2-pyridinyl]phenyl]methanol
CID 140751928
[4-[2-(amino-methylidene-oxo-lambda6-sulfanyl)-3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methanol
CID 157751184

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol?
The IUPAC name of [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol (CID 140751894) is [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol.
What is the SMILES notation for [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol?
The canonical SMILES for [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol is C[Si](C)(C)CCS(=O)(=O)c1cncc(-c2ccc(CO)cc2)c1-c1nn[nH]n1.
What is the InChIKey of [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol?
The InChIKey is AVPQXKCCOSQMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3SSi/c1-28(2,3)9-8-27(25,26)16-11-19-10-15(17(16)18-20-22-23-21-18)14-6-4-13(12-24)5-7-14/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,20,21,22,23).
What are the key properties of [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol?
[4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol has a molecular weight of 417.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2H-tetrazol-5-yl)-5-(2-trimethylsilylethylsulfonyl)-3-pyridinyl]phenyl]methanol is sourced from PubChem (CID 140751894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).