3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H13FN4OS2 — CID 138106487

IUPAC3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSCc1nnc2sc(COc3ccc(F)cc3)nn12
InChIInChI=1S/C13H13FN4OS2/c1-2-20-8-11-15-16-13-18(11)17-12(21-13)7-19-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyDNFVSOAFHZHBNS-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.16
Rot. Bonds6

About 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 138106487) has the molecular formula C13H13FN4OS2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID138106487
Molecular FormulaC13H13FN4OS2
Molecular Weight324.41 g/mol
Exact Mass324.05
IUPAC Name3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSCc1nnc2sc(COc3ccc(F)cc3)nn12
InChIInChI=1S/C13H13FN4OS2/c1-2-20-8-11-15-16-13-18(11)17-12(21-13)7-19-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyDNFVSOAFHZHBNS-UHFFFAOYSA-N
XLogP3.16
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850539
6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106511
3-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638112
6-[(4-fluorophenoxy)methyl]-3-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850660
3-(4-fluorophenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7313651
3-[6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-methyl-1,2-oxazole
CID 4892888
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29134602
3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 15710752
3-(benzotriazol-1-ylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 666068
6-[(4-fluorophenoxy)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493881
6-[(4-fluorophenoxy)methyl]-3-(3-fluoro-4-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 141409625
3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100951441

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 138106487) is 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCSCc1nnc2sc(COc3ccc(F)cc3)nn12.
What is the InChIKey of 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DNFVSOAFHZHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS2/c1-2-20-8-11-15-16-13-18(11)17-12(21-13)7-19-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 138106487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).