6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C23H16Cl2N4O2S — CID 25146691

IUPAC6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(Cl)c1
InChIInChI=1S/C23H16Cl2N4O2S/c24-17-8-11-20(19(25)12-17)31-14-22-28-29-21(26-27-23(29)32-22)13-30-18-9-6-16(7-10-18)15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyGKAQMEBXLWDJHM-UHFFFAOYSA-N
MW483.38 g/mol
LogP6.32
Rot. Bonds7

About 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25146691) has the molecular formula C23H16Cl2N4O2S and a molecular weight of 483.38 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25146691
Molecular FormulaC23H16Cl2N4O2S
Molecular Weight483.38 g/mol
Exact Mass482.04
IUPAC Name6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(Cl)c1
InChIInChI=1S/C23H16Cl2N4O2S/c24-17-8-11-20(19(25)12-17)31-14-22-28-29-21(26-27-23(29)32-22)13-30-18-9-6-16(7-10-18)15-4-2-1-3-5-15/h1-12H,13-14H2
InChIKeyGKAQMEBXLWDJHM-UHFFFAOYSA-N
XLogP6.32
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25146691) is 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nn3c(COc4ccc(-c5ccccc5)cc4)nnc3s2)c(Cl)c1.
What is the InChIKey of 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GKAQMEBXLWDJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4O2S/c24-17-8-11-20(19(25)12-17)31-14-22-28-29-21(26-27-23(29)32-22)13-30-18-9-6-16(7-10-18)15-4-2-1-3-5-15/h1-12H,13-14H2.
What are the key properties of 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 483.38 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25146691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).