6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H11ClN4OS — CID 6493869

IUPAC6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C15H11ClN4OS/c1-9-12(6-7-21-9)14-17-18-15-20(14)19-13(22-15)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3
InChIKeyMVETWYQFJABTMK-UHFFFAOYSA-N
MW330.80 g/mol
LogP4.00
Rot. Bonds3

About 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493869) has the molecular formula C15H11ClN4OS and a molecular weight of 330.80 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493869
Molecular FormulaC15H11ClN4OS
Molecular Weight330.80 g/mol
Exact Mass330.03
IUPAC Name6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1occc1-c1nnc2sc(Cc3ccc(Cl)cc3)nn12
InChIInChI=1S/C15H11ClN4OS/c1-9-12(6-7-21-9)14-17-18-15-20(14)19-13(22-15)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3
InChIKeyMVETWYQFJABTMK-UHFFFAOYSA-N
XLogP4.00
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493869) is 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1occc1-c1nnc2sc(Cc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MVETWYQFJABTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4OS/c1-9-12(6-7-21-9)14-17-18-15-20(14)19-13(22-15)8-10-2-4-11(16)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 330.80 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).