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

C19H13ClN4O2S — CID 2145570

IUPAC6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1
InChIInChI=1S/C19H13ClN4O2S/c1-10-14(7-8-25-10)17-21-22-19-24(17)23-18(27-19)15-9-16(26-11(15)2)12-3-5-13(20)6-4-12/h3-9H,1-2H3
InChIKeyLVZNXKZHGPQJMT-UHFFFAOYSA-N
MW396.86 g/mol
LogP5.64
Rot. Bonds3

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

6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2145570) has the molecular formula C19H13ClN4O2S and a molecular weight of 396.86 g/mol. Its IUPAC name is 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2145570
Molecular FormulaC19H13ClN4O2S
Molecular Weight396.86 g/mol
Exact Mass396.04
IUPAC Name6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1
InChIInChI=1S/C19H13ClN4O2S/c1-10-14(7-8-25-10)17-21-22-19-24(17)23-18(27-19)15-9-16(26-11(15)2)12-3-5-13(20)6-4-12/h3-9H,1-2H3
InChIKeyLVZNXKZHGPQJMT-UHFFFAOYSA-N
XLogP5.64
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 55.64
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-(2-methylfuran-3-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-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2145570) is 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-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-(2-methylfuran-3-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-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1.
What is the InChIKey of 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LVZNXKZHGPQJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O2S/c1-10-14(7-8-25-10)17-21-22-19-24(17)23-18(27-19)15-9-16(26-11(15)2)12-3-5-13(20)6-4-12/h3-9H,1-2H3.
What are the key properties of 6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[5-(4-chlorophenyl)-2-methylfuran-3-yl]-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 396.86 g/mol, XLogP of 5.64, 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-(2-methylfuran-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2145570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).