5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole

C14H11F3N4S — CID 60620338

IUPAC5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
SMILESFC(F)(F)Cn1nnnc1SCc1cccc2ccccc12
InChIInChI=1S/C14H11F3N4S/c15-14(16,17)9-21-13(18-19-20-21)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2
InChIKeyUBDKNPUVSAEDSJ-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.68
Rot. Bonds4

About 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole

5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 60620338) has the molecular formula C14H11F3N4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID60620338
Molecular FormulaC14H11F3N4S
Molecular Weight324.33 g/mol
Exact Mass324.07
IUPAC Name5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole
SMILESFC(F)(F)Cn1nnnc1SCc1cccc2ccccc12
InChIInChI=1S/C14H11F3N4S/c15-14(16,17)9-21-13(18-19-20-21)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2
InChIKeyUBDKNPUVSAEDSJ-UHFFFAOYSA-N
XLogP3.68
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole (CID 60620338) is 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole is FC(F)(F)Cn1nnnc1SCc1cccc2ccccc12.
What is the InChIKey of 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is UBDKNPUVSAEDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4S/c15-14(16,17)9-21-13(18-19-20-21)22-8-11-6-3-5-10-4-1-2-7-12(10)11/h1-7H,8-9H2.
What are the key properties of 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole?
5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 324.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-1-ylmethylsulfanyl)-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 60620338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).