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

C16H12Cl2N4OS — CID 18824087

IUPAC6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nn12
InChIInChI=1S/C16H12Cl2N4OS/c1-2-3-14-19-20-16-22(14)21-15(24-16)13-7-6-12(23-13)9-4-5-10(17)11(18)8-9/h4-8H,2-3H2,1H3
InChIKeyFYIDNPYHTPYXRK-UHFFFAOYSA-N
MW379.27 g/mol
LogP5.37
Rot. Bonds4

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

6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 18824087) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID18824087
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nn12
InChIInChI=1S/C16H12Cl2N4OS/c1-2-3-14-19-20-16-22(14)21-15(24-16)13-7-6-12(23-13)9-4-5-10(17)11(18)8-9/h4-8H,2-3H2,1H3
InChIKeyFYIDNPYHTPYXRK-UHFFFAOYSA-N
XLogP5.37
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.27
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 18824087) is 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc(-c3ccc(-c4ccc(Cl)c(Cl)c4)o3)nn12.
What is the InChIKey of 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FYIDNPYHTPYXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c1-2-3-14-19-20-16-22(14)21-15(24-16)13-7-6-12(23-13)9-4-5-10(17)11(18)8-9/h4-8H,2-3H2,1H3.
What are the key properties of 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 379.27 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-dichlorophenyl)furan-2-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 18824087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).