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

C18H11ClN4O2S — CID 2145577

IUPAC6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIInChI=1S/C18H11ClN4O2S/c1-10-13(9-15(25-10)11-4-6-12(19)7-5-11)17-22-23-16(14-3-2-8-24-14)20-21-18(23)26-17/h2-9H,1H3
InChIKeyZRCLVMZNYYATKC-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.33
Rot. Bonds3

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

6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2145577) has the molecular formula C18H11ClN4O2S and a molecular weight of 382.83 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2145577
Molecular FormulaC18H11ClN4O2S
Molecular Weight382.83 g/mol
Exact Mass382.03
IUPAC Name6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1
InChIInChI=1S/C18H11ClN4O2S/c1-10-13(9-15(25-10)11-4-6-12(19)7-5-11)17-22-23-16(14-3-2-8-24-14)20-21-18(23)26-17/h2-9H,1H3
InChIKeyZRCLVMZNYYATKC-UHFFFAOYSA-N
XLogP5.33
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.33
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)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2145577) is 6-[5-(4-chlorophenyl)-2-methylfuran-3-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)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccco3)nnc2s1.
What is the InChIKey of 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZRCLVMZNYYATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O2S/c1-10-13(9-15(25-10)11-4-6-12(19)7-5-11)17-22-23-16(14-3-2-8-24-14)20-21-18(23)26-17/h2-9H,1H3.
What are the key properties of 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.83 g/mol, XLogP of 5.33, 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)-2-methylfuran-3-yl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2145577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).