1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole

C14H9Cl2FN4S — CID 580401

IUPAC1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole
SMILESFc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H9Cl2FN4S/c15-10-3-1-9(2-4-10)8-22-14-18-19-20-21(14)11-5-6-13(17)12(16)7-11/h1-7H,8H2
InChIKeyLBPCOUOLUDKEGU-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.40
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole

1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole (PubChem CID 580401) has the molecular formula C14H9Cl2FN4S and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole
PubChem CID580401
Molecular FormulaC14H9Cl2FN4S
Molecular Weight355.23 g/mol
Exact Mass353.99
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole
SMILESFc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C14H9Cl2FN4S/c15-10-3-1-9(2-4-10)8-22-14-18-19-20-21(14)11-5-6-13(17)12(16)7-11/h1-7H,8H2
InChIKeyLBPCOUOLUDKEGU-UHFFFAOYSA-N
XLogP4.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole (CID 580401) is 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole is Fc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole?
The InChIKey is LBPCOUOLUDKEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN4S/c15-10-3-1-9(2-4-10)8-22-14-18-19-20-21(14)11-5-6-13(17)12(16)7-11/h1-7H,8H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole?
1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole has a molecular weight of 355.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]tetrazole is sourced from PubChem (CID 580401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).