1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one

C9H8FIN4OS — CID 126575998

IUPAC1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SCF)c2I)c1=O
InChIInChI=1S/C9H8FIN4OS/c1-14-9(16)15(13-12-14)6-3-2-4-7(8(6)11)17-5-10/h2-4H,5H2,1H3
InChIKeyQZLOISPVNHHTHK-UHFFFAOYSA-N
MW366.16 g/mol
LogP1.59
Rot. Bonds3

About 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one

1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one (PubChem CID 126575998) has the molecular formula C9H8FIN4OS and a molecular weight of 366.16 g/mol. Its IUPAC name is 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
PubChem CID126575998
Molecular FormulaC9H8FIN4OS
Molecular Weight366.16 g/mol
Exact Mass365.94
IUPAC Name1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(SCF)c2I)c1=O
InChIInChI=1S/C9H8FIN4OS/c1-14-9(16)15(13-12-14)6-3-2-4-7(8(6)11)17-5-10/h2-4H,5H2,1H3
InChIKeyQZLOISPVNHHTHK-UHFFFAOYSA-N
XLogP1.59
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one (CID 126575998) is 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(SCF)c2I)c1=O.
What is the InChIKey of 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
The InChIKey is QZLOISPVNHHTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FIN4OS/c1-14-9(16)15(13-12-14)6-3-2-4-7(8(6)11)17-5-10/h2-4H,5H2,1H3.
What are the key properties of 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one?
1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one has a molecular weight of 366.16 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethylsulfanyl)-2-iodophenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126575998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).