5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole

C16H9F7N4S — CID 87402163

IUPAC5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole
SMILESCc1ccc(C)c(-n2nnnc2SC(F)(F)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H9F7N4S/c1-6-3-4-7(2)8(5-6)27-15(24-25-26-27)28-16(22,23)9-10(17)12(19)14(21)13(20)11(9)18/h3-5H,1-2H3
InChIKeyXSLABKNBLJGOQP-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.82
Rot. Bonds4

About 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole

5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole (PubChem CID 87402163) has the molecular formula C16H9F7N4S and a molecular weight of 422.33 g/mol. Its IUPAC name is 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole
PubChem CID87402163
Molecular FormulaC16H9F7N4S
Molecular Weight422.33 g/mol
Exact Mass422.04
IUPAC Name5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole
SMILESCc1ccc(C)c(-n2nnnc2SC(F)(F)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H9F7N4S/c1-6-3-4-7(2)8(5-6)27-15(24-25-26-27)28-16(22,23)9-10(17)12(19)14(21)13(20)11(9)18/h3-5H,1-2H3
InChIKeyXSLABKNBLJGOQP-UHFFFAOYSA-N
XLogP4.82
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole?
The IUPAC name of 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole (CID 87402163) is 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole.
What is the SMILES notation for 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole?
The canonical SMILES for 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole is Cc1ccc(C)c(-n2nnnc2SC(F)(F)c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole?
The InChIKey is XSLABKNBLJGOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F7N4S/c1-6-3-4-7(2)8(5-6)27-15(24-25-26-27)28-16(22,23)9-10(17)12(19)14(21)13(20)11(9)18/h3-5H,1-2H3.
What are the key properties of 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole?
5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole has a molecular weight of 422.33 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]sulfanyl-1-(2,5-dimethylphenyl)tetrazole is sourced from PubChem (CID 87402163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).