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

C12H9F3N6O3S — CID 137103384

IUPAC4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9F3N6O3S/c13-12(14,15)25-9-3-1-2-8(21-11(22)16-18-19-21)7(9)6-24-10-4-5-20(23)17-10/h1-5,23H,6H2,(H,16,19,22)
InChIKeyLJULAUMURKKONX-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.58
Rot. Bonds5

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

4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one (PubChem CID 137103384) has the molecular formula C12H9F3N6O3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
PubChem CID137103384
Molecular FormulaC12H9F3N6O3S
Molecular Weight374.30 g/mol
Exact Mass374.04
IUPAC Name4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9F3N6O3S/c13-12(14,15)25-9-3-1-2-8(21-11(22)16-18-19-21)7(9)6-24-10-4-5-20(23)17-10/h1-5,23H,6H2,(H,16,19,22)
InChIKeyLJULAUMURKKONX-UHFFFAOYSA-N
XLogP1.58
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one (CID 137103384) is 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1cccc(SC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
The InChIKey is LJULAUMURKKONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O3S/c13-12(14,15)25-9-3-1-2-8(21-11(22)16-18-19-21)7(9)6-24-10-4-5-20(23)17-10/h1-5,23H,6H2,(H,16,19,22).
What are the key properties of 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one?
4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one has a molecular weight of 374.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137103384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).