5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole

C9H9FN4S — CID 3493418

IUPAC5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cccc(F)c1
InChIInChI=1S/C9H9FN4S/c1-14-9(11-12-13-14)15-6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKeyJJNKPKJRKLPKGJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.64
Rot. Bonds3

About 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole

5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole (PubChem CID 3493418) has the molecular formula C9H9FN4S and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole
PubChem CID3493418
Molecular FormulaC9H9FN4S
Molecular Weight224.26 g/mol
Exact Mass224.05
IUPAC Name5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCc1cccc(F)c1
InChIInChI=1S/C9H9FN4S/c1-14-9(11-12-13-14)15-6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKeyJJNKPKJRKLPKGJ-UHFFFAOYSA-N
XLogP1.64
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole (CID 3493418) is 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
The InChIKey is JJNKPKJRKLPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4S/c1-14-9(11-12-13-14)15-6-7-3-2-4-8(10)5-7/h2-5H,6H2,1H3.
What are the key properties of 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole?
5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole has a molecular weight of 224.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 3493418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).