5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole

C18H19FN4O2S — CID 1260803

IUPAC5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole
SMILESCCOc1ccc(CSc2nnnn2-c2ccccc2F)cc1OCC
InChIInChI=1S/C18H19FN4O2S/c1-3-24-16-10-9-13(11-17(16)25-4-2)12-26-18-20-21-22-23(18)15-8-6-5-7-14(15)19/h5-11H,3-4,12H2,1-2H3
InChIKeyAWBIFJWDKZTAIG-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.89
Rot. Bonds8

About 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole

5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole (PubChem CID 1260803) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole
PubChem CID1260803
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole
SMILESCCOc1ccc(CSc2nnnn2-c2ccccc2F)cc1OCC
InChIInChI=1S/C18H19FN4O2S/c1-3-24-16-10-9-13(11-17(16)25-4-2)12-26-18-20-21-22-23(18)15-8-6-5-7-14(15)19/h5-11H,3-4,12H2,1-2H3
InChIKeyAWBIFJWDKZTAIG-UHFFFAOYSA-N
XLogP3.89
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole?
The IUPAC name of 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole (CID 1260803) is 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole.
What is the SMILES notation for 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole?
The canonical SMILES for 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole is CCOc1ccc(CSc2nnnn2-c2ccccc2F)cc1OCC.
What is the InChIKey of 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole?
The InChIKey is AWBIFJWDKZTAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-3-24-16-10-9-13(11-17(16)25-4-2)12-26-18-20-21-22-23(18)15-8-6-5-7-14(15)19/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole?
5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole has a molecular weight of 374.44 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-diethoxyphenyl)methylsulfanyl]-1-(2-fluorophenyl)tetrazole is sourced from PubChem (CID 1260803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).