4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline

C17H14ClN5S — CID 663169

IUPAC4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H14ClN5S/c1-22(2)14-9-5-12(6-10-14)16-21-23-15(19-20-17(23)24-16)11-3-7-13(18)8-4-11/h3-10H,1-2H3
InChIKeyULACOYVYZRYLCW-UHFFFAOYSA-N
MW355.85 g/mol
LogP4.24
Rot. Bonds3

About 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline

4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline (PubChem CID 663169) has the molecular formula C17H14ClN5S and a molecular weight of 355.85 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
PubChem CID663169
Molecular FormulaC17H14ClN5S
Molecular Weight355.85 g/mol
Exact Mass355.07
IUPAC Name4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H14ClN5S/c1-22(2)14-9-5-12(6-10-14)16-21-23-15(19-20-17(23)24-16)11-3-7-13(18)8-4-11/h3-10H,1-2H3
InChIKeyULACOYVYZRYLCW-UHFFFAOYSA-N
XLogP4.24
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline (CID 663169) is 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nn3c(-c4ccc(Cl)cc4)nnc3s2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The InChIKey is ULACOYVYZRYLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5S/c1-22(2)14-9-5-12(6-10-14)16-21-23-15(19-20-17(23)24-16)11-3-7-13(18)8-4-11/h3-10H,1-2H3.
What are the key properties of 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline has a molecular weight of 355.85 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline is sourced from PubChem (CID 663169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).