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

C17H9ClN4O2S — CID 1034418

IUPAC6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIInChI=1S/C17H9ClN4O2S/c18-11-5-3-10(4-6-11)12-7-8-14(24-12)16-21-22-15(13-2-1-9-23-13)19-20-17(22)25-16/h1-9H
InChIKeyQSXAJTTZOIBNQC-UHFFFAOYSA-N
MW368.81 g/mol
LogP5.03
Rot. Bonds3

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

6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 1034418) has the molecular formula C17H9ClN4O2S and a molecular weight of 368.81 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID1034418
Molecular FormulaC17H9ClN4O2S
Molecular Weight368.81 g/mol
Exact Mass368.01
IUPAC Name6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIInChI=1S/C17H9ClN4O2S/c18-11-5-3-10(4-6-11)12-7-8-14(24-12)16-21-22-15(13-2-1-9-23-13)19-20-17(22)25-16/h1-9H
InChIKeyQSXAJTTZOIBNQC-UHFFFAOYSA-N
XLogP5.03
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 1034418) is 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[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-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1.
What is the InChIKey of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QSXAJTTZOIBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4O2S/c18-11-5-3-10(4-6-11)12-7-8-14(24-12)16-21-22-15(13-2-1-9-23-13)19-20-17(22)25-16/h1-9H.
What are the key properties of 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 368.81 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-chlorophenyl)furan-2-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 1034418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).