1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

C9H9FN4OS — CID 123210850

IUPAC1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SCF)c2)c1=O
InChIInChI=1S/C9H9FN4OS/c1-13-9(15)14(12-11-13)7-3-2-4-8(5-7)16-6-10/h2-5H,6H2,1H3
InChIKeyISZWCNWGJAZJLF-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.99
Rot. Bonds3

About 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one

1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 123210850) has the molecular formula C9H9FN4OS and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
PubChem CID123210850
Molecular FormulaC9H9FN4OS
Molecular Weight240.26 g/mol
Exact Mass240.05
IUPAC Name1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SCF)c2)c1=O
InChIInChI=1S/C9H9FN4OS/c1-13-9(15)14(12-11-13)7-3-2-4-8(5-7)16-6-10/h2-5H,6H2,1H3
InChIKeyISZWCNWGJAZJLF-UHFFFAOYSA-N
XLogP0.99
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one (CID 123210850) is 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(SCF)c2)c1=O.
What is the InChIKey of 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is ISZWCNWGJAZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN4OS/c1-13-9(15)14(12-11-13)7-3-2-4-8(5-7)16-6-10/h2-5H,6H2,1H3.
What are the key properties of 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one?
1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 240.26 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 123210850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).