3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H10ClFN4S — CID 42581709

IUPAC3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(/C=C/c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H10ClFN4S/c18-13-6-4-12(5-7-13)16-20-21-17-23(16)22-15(24-17)10-3-11-1-8-14(19)9-2-11/h1-10H/b10-3+
InChIKeyWQSFHRRRUZTCOS-XCVCLJGOSA-N
MW356.81 g/mol
LogP4.82
Rot. Bonds3

About 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 42581709) has the molecular formula C17H10ClFN4S and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID42581709
Molecular FormulaC17H10ClFN4S
Molecular Weight356.81 g/mol
Exact Mass356.03
IUPAC Name3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESFc1ccc(/C=C/c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H10ClFN4S/c18-13-6-4-12(5-7-13)16-20-21-17-23(16)22-15(24-17)10-3-11-1-8-14(19)9-2-11/h1-10H/b10-3+
InChIKeyWQSFHRRRUZTCOS-XCVCLJGOSA-N
XLogP4.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 42581709) is 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Fc1ccc(/C=C/c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WQSFHRRRUZTCOS-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H10ClFN4S/c18-13-6-4-12(5-7-13)16-20-21-17-23(16)22-15(24-17)10-3-11-1-8-14(19)9-2-11/h1-10H/b10-3+.
What are the key properties of 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 356.81 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 42581709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).