4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine

C14H7F4N5O2S — CID 133372880

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine
SMILESFc1nc(F)c(F)c(Sc2nnnn2-c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C14H7F4N5O2S/c15-9-11(10(16)13(18)19-12(9)17)26-14-20-21-22-23(14)6-1-2-7-8(5-6)25-4-3-24-7/h1-2,5H,3-4H2
InChIKeyNKLIEHPNCMLBRT-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.54
Rot. Bonds3

About 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine

4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine (PubChem CID 133372880) has the molecular formula C14H7F4N5O2S and a molecular weight of 385.30 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine
PubChem CID133372880
Molecular FormulaC14H7F4N5O2S
Molecular Weight385.30 g/mol
Exact Mass385.03
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine
SMILESFc1nc(F)c(F)c(Sc2nnnn2-c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C14H7F4N5O2S/c15-9-11(10(16)13(18)19-12(9)17)26-14-20-21-22-23(14)6-1-2-7-8(5-6)25-4-3-24-7/h1-2,5H,3-4H2
InChIKeyNKLIEHPNCMLBRT-UHFFFAOYSA-N
XLogP2.54
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine (CID 133372880) is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine is Fc1nc(F)c(F)c(Sc2nnnn2-c2ccc3c(c2)OCCO3)c1F.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine?
The InChIKey is NKLIEHPNCMLBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N5O2S/c15-9-11(10(16)13(18)19-12(9)17)26-14-20-21-22-23(14)6-1-2-7-8(5-6)25-4-3-24-7/h1-2,5H,3-4H2.
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine?
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine has a molecular weight of 385.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-2,3,5,6-tetrafluoropyridine is sourced from PubChem (CID 133372880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).