5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole

C17H17FN4S — CID 839625

IUPAC5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole
SMILESCc1cc(C)c(-n2nnnc2SCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C17H17FN4S/c1-11-8-12(2)16(13(3)9-11)22-17(19-20-21-22)23-10-14-4-6-15(18)7-5-14/h4-9H,10H2,1-3H3
InChIKeyMCVUFTANDIZWBD-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.02
Rot. Bonds4

About 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole

5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole (PubChem CID 839625) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole
PubChem CID839625
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC Name5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole
SMILESCc1cc(C)c(-n2nnnc2SCc2ccc(F)cc2)c(C)c1
InChIInChI=1S/C17H17FN4S/c1-11-8-12(2)16(13(3)9-11)22-17(19-20-21-22)23-10-14-4-6-15(18)7-5-14/h4-9H,10H2,1-3H3
InChIKeyMCVUFTANDIZWBD-UHFFFAOYSA-N
XLogP4.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole?
The IUPAC name of 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole (CID 839625) is 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole?
The canonical SMILES for 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole is Cc1cc(C)c(-n2nnnc2SCc2ccc(F)cc2)c(C)c1.
What is the InChIKey of 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole?
The InChIKey is MCVUFTANDIZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c1-11-8-12(2)16(13(3)9-11)22-17(19-20-21-22)23-10-14-4-6-15(18)7-5-14/h4-9H,10H2,1-3H3.
What are the key properties of 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole?
5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole has a molecular weight of 328.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylsulfanyl]-1-(2,4,6-trimethylphenyl)tetrazole is sourced from PubChem (CID 839625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).