6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C18H10Cl2N4O2S — CID 4840943

IUPAC6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1cc(Cl)cc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c1
InChIInChI=1S/C18H10Cl2N4O2S/c19-11-6-10(7-12(20)8-11)14-3-4-15(26-14)13-9-27-18-22-21-17(24(18)23-13)16-2-1-5-25-16/h1-8H,9H2
InChIKeyPGGBIDZFHQVDQG-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.46
Rot. Bonds3

About 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4840943) has the molecular formula C18H10Cl2N4O2S and a molecular weight of 417.28 g/mol. Its IUPAC name is 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4840943
Molecular FormulaC18H10Cl2N4O2S
Molecular Weight417.28 g/mol
Exact Mass415.99
IUPAC Name6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1cc(Cl)cc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c1
InChIInChI=1S/C18H10Cl2N4O2S/c19-11-6-10(7-12(20)8-11)14-3-4-15(26-14)13-9-27-18-22-21-17(24(18)23-13)16-2-1-5-25-16/h1-8H,9H2
InChIKeyPGGBIDZFHQVDQG-UHFFFAOYSA-N
XLogP5.46
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4840943) is 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1cc(Cl)cc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c1.
What is the InChIKey of 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is PGGBIDZFHQVDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N4O2S/c19-11-6-10(7-12(20)8-11)14-3-4-15(26-14)13-9-27-18-22-21-17(24(18)23-13)16-2-1-5-25-16/h1-8H,9H2.
What are the key properties of 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 417.28 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dichlorophenyl)furan-2-yl]-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4840943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).