4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one

C12H11FN6O3S — CID 137132128

IUPAC4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C12H11FN6O3S/c13-7-23-10-3-1-2-9(19-12(20)14-16-17-19)8(10)6-22-11-4-5-18(21)15-11/h1-5,21H,6-7H2,(H,14,17,20)
InChIKeyQTAMMNWIEOFIKI-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.99
Rot. Bonds6

About 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one

4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 137132128) has the molecular formula C12H11FN6O3S and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID137132128
Molecular FormulaC12H11FN6O3S
Molecular Weight338.32 g/mol
Exact Mass338.06
IUPAC Name4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SCF)c1COc1ccn(O)n1
InChIInChI=1S/C12H11FN6O3S/c13-7-23-10-3-1-2-9(19-12(20)14-16-17-19)8(10)6-22-11-4-5-18(21)15-11/h1-5,21H,6-7H2,(H,14,17,20)
InChIKeyQTAMMNWIEOFIKI-UHFFFAOYSA-N
XLogP0.99
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one (CID 137132128) is 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1cccc(SCF)c1COc1ccn(O)n1.
What is the InChIKey of 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is QTAMMNWIEOFIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN6O3S/c13-7-23-10-3-1-2-9(19-12(20)14-16-17-19)8(10)6-22-11-4-5-18(21)15-11/h1-5,21H,6-7H2,(H,14,17,20).
What are the key properties of 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 338.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137132128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).