2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide

C13H12ClN5OS — CID 50850480

IUPAC2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(-c2nn3cnnc3s2)cc1Cl
InChIInChI=1S/C13H12ClN5OS/c1-18(2)11(20)6-8-3-4-9(5-10(8)14)12-17-19-7-15-16-13(19)21-12/h3-5,7H,6H2,1-2H3
InChIKeyRQWVKIIQYYICNX-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.14
Rot. Bonds3

About 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide

2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide (PubChem CID 50850480) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide
PubChem CID50850480
Molecular FormulaC13H12ClN5OS
Molecular Weight321.79 g/mol
Exact Mass321.05
IUPAC Name2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)Cc1ccc(-c2nn3cnnc3s2)cc1Cl
InChIInChI=1S/C13H12ClN5OS/c1-18(2)11(20)6-8-3-4-9(5-10(8)14)12-17-19-7-15-16-13(19)21-12/h3-5,7H,6H2,1-2H3
InChIKeyRQWVKIIQYYICNX-UHFFFAOYSA-N
XLogP2.14
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide (CID 50850480) is 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1ccc(-c2nn3cnnc3s2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide?
The InChIKey is RQWVKIIQYYICNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c1-18(2)11(20)6-8-3-4-9(5-10(8)14)12-17-19-7-15-16-13(19)21-12/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide?
2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide has a molecular weight of 321.79 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 50850480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).