3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane

C31H27F5N10O5S — CID 158907854

IUPAC3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane
SMILESC1CCOC1.Cn1nnc(-c2ccc(-c3ccc(O)cc3F)cn2)n1.Cn1nnc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3F)cn2)n1
InChIInChI=1S/C14H9F4N5O3S.C13H10FN5O.C4H8O/c1-23-21-13(20-22-23)12-5-2-8(7-19-12)10-4-3-9(6-11(10)15)26-27(24,25)14(16,17)18;1-19-17-13(16-18-19)12-5-2-8(7-15-12)10-4-3-9(20)6-11(10)14;1-2-4-5-3-1/h2-7H,1H3;2-7,20H,1H3;1-4H2
InChIKeyJGGRXPYRXQULFK-UHFFFAOYSA-N
MW746.68 g/mol
LogP4.89
Rot. Bonds6

About 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane

3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane (PubChem CID 158907854) has the molecular formula C31H27F5N10O5S and a molecular weight of 746.68 g/mol. Its IUPAC name is 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane.

Molecular Properties

Compound Name3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane
PubChem CID158907854
Molecular FormulaC31H27F5N10O5S
Molecular Weight746.68 g/mol
Exact Mass746.18
IUPAC Name3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane
SMILESC1CCOC1.Cn1nnc(-c2ccc(-c3ccc(O)cc3F)cn2)n1.Cn1nnc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3F)cn2)n1
InChIInChI=1S/C14H9F4N5O3S.C13H10FN5O.C4H8O/c1-23-21-13(20-22-23)12-5-2-8(7-19-12)10-4-3-9(6-11(10)15)26-27(24,25)14(16,17)18;1-19-17-13(16-18-19)12-5-2-8(7-15-12)10-4-3-9(20)6-11(10)14;1-2-4-5-3-1/h2-7H,1H3;2-7,20H,1H3;1-4H2
InChIKeyJGGRXPYRXQULFK-UHFFFAOYSA-N
XLogP4.89
TPSA185.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.68
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane?
The IUPAC name of 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane (CID 158907854) is 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane.
What is the SMILES notation for 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane?
The canonical SMILES for 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane is C1CCOC1.Cn1nnc(-c2ccc(-c3ccc(O)cc3F)cn2)n1.Cn1nnc(-c2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3F)cn2)n1.
What is the InChIKey of 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane?
The InChIKey is JGGRXPYRXQULFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N5O3S.C13H10FN5O.C4H8O/c1-23-21-13(20-22-23)12-5-2-8(7-19-12)10-4-3-9(6-11(10)15)26-27(24,25)14(16,17)18;1-19-17-13(16-18-19)12-5-2-8(7-15-12)10-4-3-9(20)6-11(10)14;1-2-4-5-3-1/h2-7H,1H3;2-7,20H,1H3;1-4H2.
What are the key properties of 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane?
3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane has a molecular weight of 746.68 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenol;[3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]phenyl] trifluoromethanesulfonate;oxolane is sourced from PubChem (CID 158907854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).