5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole

C15H13FN4OS — CID 2211396

IUPAC5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole
SMILESFc1ccccc1OCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H13FN4OS/c16-13-8-4-5-9-14(13)21-10-11-22-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySPMLEQUEEPDDPQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.97
Rot. Bonds6

About 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole

5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole (PubChem CID 2211396) has the molecular formula C15H13FN4OS and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole
PubChem CID2211396
Molecular FormulaC15H13FN4OS
Molecular Weight316.36 g/mol
Exact Mass316.08
IUPAC Name5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole
SMILESFc1ccccc1OCCSc1nnnn1-c1ccccc1
InChIInChI=1S/C15H13FN4OS/c16-13-8-4-5-9-14(13)21-10-11-22-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySPMLEQUEEPDDPQ-UHFFFAOYSA-N
XLogP2.97
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole (CID 2211396) is 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole is Fc1ccccc1OCCSc1nnnn1-c1ccccc1.
What is the InChIKey of 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole?
The InChIKey is SPMLEQUEEPDDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS/c16-13-8-4-5-9-14(13)21-10-11-22-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole?
5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole has a molecular weight of 316.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenoxy)ethylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 2211396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).