1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole

C15H9F5N4S — CID 16508779

IUPAC1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole
SMILESCc1ccccc1-n1nnnc1SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5N4S/c1-7-4-2-3-5-9(7)24-15(21-22-23-24)25-6-8-10(16)12(18)14(20)13(19)11(8)17/h2-5H,6H2,1H3
InChIKeyGIZZDKOSSTYJCG-UHFFFAOYSA-N
MW372.32 g/mol
LogP3.96
Rot. Bonds4

About 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole

1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole (PubChem CID 16508779) has the molecular formula C15H9F5N4S and a molecular weight of 372.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole
PubChem CID16508779
Molecular FormulaC15H9F5N4S
Molecular Weight372.32 g/mol
Exact Mass372.05
IUPAC Name1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole
SMILESCc1ccccc1-n1nnnc1SCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H9F5N4S/c1-7-4-2-3-5-9(7)24-15(21-22-23-24)25-6-8-10(16)12(18)14(20)13(19)11(8)17/h2-5H,6H2,1H3
InChIKeyGIZZDKOSSTYJCG-UHFFFAOYSA-N
XLogP3.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 53.96
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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Related Compounds

5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7646433
5-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647121
5-[(2-methoxyphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 7647181
5-[(3,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 16508726
5-[(2,4-dichlorophenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 2390682
1-(2-methylphenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]tetrazole
CID 17449443
5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 8944164
1-(2,5-dimethylphenyl)-5-[(2-methylphenyl)methylsulfanyl]tetrazole
CID 7878057
3-[[1-(2-methylphenyl)tetrazol-5-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 8577228
5-[(4-imidazol-1-ylphenyl)methylsulfanyl]-1-(2-methylphenyl)tetrazole
CID 17453452
N-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethyl]acetamide
CID 17394512
N-(4-fluoro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5001516

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole (CID 16508779) is 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole is Cc1ccccc1-n1nnnc1SCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole?
The InChIKey is GIZZDKOSSTYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4S/c1-7-4-2-3-5-9(7)24-15(21-22-23-24)25-6-8-10(16)12(18)14(20)13(19)11(8)17/h2-5H,6H2,1H3.
What are the key properties of 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole?
1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole has a molecular weight of 372.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 16508779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).