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

C18H17N5OS — CID 663191

IUPAC4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
SMILESCOc1ccccc1-c1nnc2sc(-c3ccc(N(C)C)cc3)nn12
InChIInChI=1S/C18H17N5OS/c1-22(2)13-10-8-12(9-11-13)17-21-23-16(19-20-18(23)25-17)14-6-4-5-7-15(14)24-3/h4-11H,1-3H3
InChIKeyDGGGQOSBUWVGLW-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.59
Rot. Bonds4

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

4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline (PubChem CID 663191) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
PubChem CID663191
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
SMILESCOc1ccccc1-c1nnc2sc(-c3ccc(N(C)C)cc3)nn12
InChIInChI=1S/C18H17N5OS/c1-22(2)13-10-8-12(9-11-13)17-21-23-16(19-20-18(23)25-17)14-6-4-5-7-15(14)24-3/h4-11H,1-3H3
InChIKeyDGGGQOSBUWVGLW-UHFFFAOYSA-N
XLogP3.59
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline (CID 663191) is 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline is COc1ccccc1-c1nnc2sc(-c3ccc(N(C)C)cc3)nn12.
What is the InChIKey of 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
The InChIKey is DGGGQOSBUWVGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-22(2)13-10-8-12(9-11-13)17-21-23-16(19-20-18(23)25-17)14-6-4-5-7-15(14)24-3/h4-11H,1-3H3.
What are the key properties of 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline?
4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline has a molecular weight of 351.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline is sourced from PubChem (CID 663191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).