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

C17H12Cl2N4O2S — CID 15710752

IUPAC3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(COc4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H12Cl2N4O2S/c18-11-1-5-13(6-2-11)24-9-15-20-21-17-23(15)22-16(26-17)10-25-14-7-3-12(19)4-8-14/h1-8H,9-10H2
InChIKeyDVDJTSQQFDOORK-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.65
Rot. Bonds6

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

3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 15710752) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID15710752
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC Name3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(OCc2nn3c(COc4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H12Cl2N4O2S/c18-11-1-5-13(6-2-11)24-9-15-20-21-17-23(15)22-16(26-17)10-25-14-7-3-12(19)4-8-14/h1-8H,9-10H2
InChIKeyDVDJTSQQFDOORK-UHFFFAOYSA-N
XLogP4.65
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chlorophenoxy)methyl]-6-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 100951441
6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106511
6-[(2,4-dichlorophenoxy)methyl]-3-[(4-phenylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25146691
3-[(4-chlorophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986025
3-[(4-fluorophenoxy)methyl]-6-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850539
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29133657
3-[(4-chlorophenoxy)methyl]-6-(5-methyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 30373480
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29134602
3-(ethylsulfanylmethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106487
6-[(4-bromophenoxy)methyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2992258
4-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methoxy]aniline
CID 82485117

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 15710752) is 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(OCc2nn3c(COc4ccc(Cl)cc4)nnc3s2)cc1.
What is the InChIKey of 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DVDJTSQQFDOORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c18-11-1-5-13(6-2-11)24-9-15-20-21-17-23(15)22-16(26-17)10-25-14-7-3-12(19)4-8-14/h1-8H,9-10H2.
What are the key properties of 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 407.28 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-chlorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 15710752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).