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

C12H10F2N6O3S — CID 137103385

IUPAC4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H10F2N6O3S/c13-11(14)24-9-3-1-2-8(20-12(21)15-17-18-20)7(9)6-23-10-4-5-19(22)16-10/h1-5,11,22H,6H2,(H,15,18,21)
InChIKeyPROQZXQMRAAENN-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.28
Rot. Bonds6

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

4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 137103385) has the molecular formula C12H10F2N6O3S and a molecular weight of 356.31 g/mol. Its IUPAC name is 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID137103385
Molecular FormulaC12H10F2N6O3S
Molecular Weight356.31 g/mol
Exact Mass356.05
IUPAC Name4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESO=c1[nH]nnn1-c1cccc(SC(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H10F2N6O3S/c13-11(14)24-9-3-1-2-8(20-12(21)15-17-18-20)7(9)6-23-10-4-5-19(22)16-10/h1-5,11,22H,6H2,(H,15,18,21)
InChIKeyPROQZXQMRAAENN-UHFFFAOYSA-N
XLogP1.28
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.28
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-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one (CID 137103385) is 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one is O=c1[nH]nnn1-c1cccc(SC(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is PROQZXQMRAAENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N6O3S/c13-11(14)24-9-3-1-2-8(20-12(21)15-17-18-20)7(9)6-23-10-4-5-19(22)16-10/h1-5,11,22H,6H2,(H,15,18,21).
What are the key properties of 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 356.31 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137103385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).