6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H11ClN4OS — CID 4840957

IUPAC6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)o2)cc1
InChIInChI=1S/C19H11ClN4OS/c20-14-8-6-12(7-9-14)15-10-11-16(25-15)18-23-24-17(21-22-19(24)26-18)13-4-2-1-3-5-13/h1-11H
InChIKeyKJUSNSLINBHPGA-UHFFFAOYSA-N
MW378.84 g/mol
LogP5.43
Rot. Bonds3

About 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 4840957) has the molecular formula C19H11ClN4OS and a molecular weight of 378.84 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID4840957
Molecular FormulaC19H11ClN4OS
Molecular Weight378.84 g/mol
Exact Mass378.03
IUPAC Name6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)o2)cc1
InChIInChI=1S/C19H11ClN4OS/c20-14-8-6-12(7-9-14)15-10-11-16(25-15)18-23-24-17(21-22-19(24)26-18)13-4-2-1-3-5-13/h1-11H
InChIKeyKJUSNSLINBHPGA-UHFFFAOYSA-N
XLogP5.43
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.84
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 4840957) is 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)o2)cc1.
What is the InChIKey of 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is KJUSNSLINBHPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4OS/c20-14-8-6-12(7-9-14)15-10-11-16(25-15)18-23-24-17(21-22-19(24)26-18)13-4-2-1-3-5-13/h1-11H.
What are the key properties of 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 378.84 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chlorophenyl)furan-2-yl]-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 4840957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).