N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide

C19H16FN5OS — CID 17018542

IUPACN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4F)cc3)nn12
InChIInChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-9-7-12(8-10-13)11-21-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyMCLUSNIYGOGPLJ-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.48
Rot. Bonds5

About N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide (PubChem CID 17018542) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide
PubChem CID17018542
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4F)cc3)nn12
InChIInChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-9-7-12(8-10-13)11-21-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyMCLUSNIYGOGPLJ-UHFFFAOYSA-N
XLogP3.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide (CID 17018542) is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide is CCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4F)cc3)nn12.
What is the InChIKey of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide?
The InChIKey is MCLUSNIYGOGPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)13-9-7-12(8-10-13)11-21-17(26)14-5-3-4-6-15(14)20/h3-10H,2,11H2,1H3,(H,21,26).
What are the key properties of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide?
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide has a molecular weight of 381.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 17018542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).