1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole

C16H11ClF4N4OS — CID 610229

IUPAC1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole
SMILESFC(F)C(F)(F)Oc1ccc(CSc2nnnn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClF4N4OS/c17-11-3-5-12(6-4-11)25-15(22-23-24-25)27-9-10-1-7-13(8-2-10)26-16(20,21)14(18)19/h1-8,14H,9H2
InChIKeyXOJXKSPIHQEDKC-UHFFFAOYSA-N
MW418.80 g/mol
LogP4.84
Rot. Bonds7

About 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole

1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole (PubChem CID 610229) has the molecular formula C16H11ClF4N4OS and a molecular weight of 418.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole
PubChem CID610229
Molecular FormulaC16H11ClF4N4OS
Molecular Weight418.80 g/mol
Exact Mass418.03
IUPAC Name1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole
SMILESFC(F)C(F)(F)Oc1ccc(CSc2nnnn2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClF4N4OS/c17-11-3-5-12(6-4-11)25-15(22-23-24-25)27-9-10-1-7-13(8-2-10)26-16(20,21)14(18)19/h1-8,14H,9H2
InChIKeyXOJXKSPIHQEDKC-UHFFFAOYSA-N
XLogP4.84
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole?
The IUPAC name of 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole (CID 610229) is 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole is FC(F)C(F)(F)Oc1ccc(CSc2nnnn2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole?
The InChIKey is XOJXKSPIHQEDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N4OS/c17-11-3-5-12(6-4-11)25-15(22-23-24-25)27-9-10-1-7-13(8-2-10)26-16(20,21)14(18)19/h1-8,14H,9H2.
What are the key properties of 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole?
1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole has a molecular weight of 418.80 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methylsulfanyl]tetrazole is sourced from PubChem (CID 610229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).