5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole

C16H15FN4O2S — CID 159643049

IUPAC5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole
SMILESCCS(=O)(=O)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H15FN4O2S/c1-2-24(22,23)15-9-5-13(6-10-15)16-18-20-21(19-16)11-12-3-7-14(17)8-4-12/h3-10H,2,11H2,1H3
InChIKeyMQPHFUMEXQDERS-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.32
Rot. Bonds5

About 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole

5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole (PubChem CID 159643049) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole
PubChem CID159643049
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Name5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole
SMILESCCS(=O)(=O)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C16H15FN4O2S/c1-2-24(22,23)15-9-5-13(6-10-15)16-18-20-21(19-16)11-12-3-7-14(17)8-4-12/h3-10H,2,11H2,1H3
InChIKeyMQPHFUMEXQDERS-UHFFFAOYSA-N
XLogP2.32
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole?
The IUPAC name of 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole (CID 159643049) is 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole.
What is the SMILES notation for 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole?
The canonical SMILES for 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole is CCS(=O)(=O)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole?
The InChIKey is MQPHFUMEXQDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-2-24(22,23)15-9-5-13(6-10-15)16-18-20-21(19-16)11-12-3-7-14(17)8-4-12/h3-10H,2,11H2,1H3.
What are the key properties of 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole?
5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole has a molecular weight of 346.39 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenyl)-2-[(4-fluorophenyl)methyl]tetrazole is sourced from PubChem (CID 159643049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).