6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H15ClN4OS2 — CID 138106511

IUPAC6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIInChI=1S/C14H15ClN4OS2/c1-2-7-21-9-12-16-17-14-19(12)18-13(22-14)8-20-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeyUJHYWBXYLFFIAB-UHFFFAOYSA-N
MW354.89 g/mol
LogP4.06
Rot. Bonds7

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

6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 138106511) has the molecular formula C14H15ClN4OS2 and a molecular weight of 354.89 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID138106511
Molecular FormulaC14H15ClN4OS2
Molecular Weight354.89 g/mol
Exact Mass354.04
IUPAC Name6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIInChI=1S/C14H15ClN4OS2/c1-2-7-21-9-12-16-17-14-19(12)18-13(22-14)8-20-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeyUJHYWBXYLFFIAB-UHFFFAOYSA-N
XLogP4.06
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.89
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 138106511) is 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCSCc1nnc2sc(COc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is UJHYWBXYLFFIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS2/c1-2-7-21-9-12-16-17-14-19(12)18-13(22-14)8-20-11-5-3-10(15)4-6-11/h3-6H,2,7-9H2,1H3.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.89 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 138106511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).