5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole

C16H15ClN4OS — CID 2614031

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole
SMILESCCOc1ccccc1-n1nnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4OS/c1-2-22-15-6-4-3-5-14(15)21-16(18-19-20-21)23-11-12-7-9-13(17)10-8-12/h3-10H,2,11H2,1H3
InChIKeyICUTURIJDYAIJD-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.01
Rot. Bonds6

About 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole

5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole (PubChem CID 2614031) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole
PubChem CID2614031
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole
SMILESCCOc1ccccc1-n1nnnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN4OS/c1-2-22-15-6-4-3-5-14(15)21-16(18-19-20-21)23-11-12-7-9-13(17)10-8-12/h3-10H,2,11H2,1H3
InChIKeyICUTURIJDYAIJD-UHFFFAOYSA-N
XLogP4.01
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole (CID 2614031) is 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole is CCOc1ccccc1-n1nnnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole?
The InChIKey is ICUTURIJDYAIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-2-22-15-6-4-3-5-14(15)21-16(18-19-20-21)23-11-12-7-9-13(17)10-8-12/h3-10H,2,11H2,1H3.
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole?
5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole has a molecular weight of 346.84 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-1-(2-ethoxyphenyl)tetrazole is sourced from PubChem (CID 2614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).