6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H9ClN4O2S — CID 665682

IUPAC6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIInChI=1S/C14H9ClN4O2S/c15-9-3-5-10(6-4-9)21-8-12-18-19-13(11-2-1-7-20-11)16-17-14(19)22-12/h1-7H,8H2
InChIKeyJKFXMNRWGIUBNX-UHFFFAOYSA-N
MW332.77 g/mol
LogP3.68
Rot. Bonds4

About 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665682) has the molecular formula C14H9ClN4O2S and a molecular weight of 332.77 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665682
Molecular FormulaC14H9ClN4O2S
Molecular Weight332.77 g/mol
Exact Mass332.01
IUPAC Name6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1
InChIInChI=1S/C14H9ClN4O2S/c15-9-3-5-10(6-4-9)21-8-12-18-19-13(11-2-1-7-20-11)16-17-14(19)22-12/h1-7H,8H2
InChIKeyJKFXMNRWGIUBNX-UHFFFAOYSA-N
XLogP3.68
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665682) is 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)cc1.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JKFXMNRWGIUBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2S/c15-9-3-5-10(6-4-9)21-8-12-18-19-13(11-2-1-7-20-11)16-17-14(19)22-12/h1-7H,8H2.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 332.77 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).