5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole

C17H18N4O2S — CID 2772590

IUPAC5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole
SMILESCCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-2-22-15-8-10-16(11-9-15)23-12-13-24-17-18-19-20-21(17)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyDPFSXIVYNLCXFE-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.23
Rot. Bonds8

About 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole

5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole (PubChem CID 2772590) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole
PubChem CID2772590
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole
SMILESCCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-2-22-15-8-10-16(11-9-15)23-12-13-24-17-18-19-20-21(17)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyDPFSXIVYNLCXFE-UHFFFAOYSA-N
XLogP3.23
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole (CID 2772590) is 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole is CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1.
What is the InChIKey of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole?
The InChIKey is DPFSXIVYNLCXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-22-15-8-10-16(11-9-15)23-12-13-24-17-18-19-20-21(17)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3.
What are the key properties of 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole?
5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole has a molecular weight of 342.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 2772590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).