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

C19H16FN5OS — CID 28624149

IUPACN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-fluorobenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(F)cc4)cc3)nn12
InChIInChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)14-5-3-12(4-6-14)11-21-17(26)13-7-9-15(20)10-8-13/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyZOLCGPSCKFRWOY-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]-4-fluorobenzamide

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-fluorobenzamide (PubChem CID 28624149) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-fluorobenzamide
PubChem CID28624149
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]-4-fluorobenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(F)cc4)cc3)nn12
InChIInChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)14-5-3-12(4-6-14)11-21-17(26)13-7-9-15(20)10-8-13/h3-10H,2,11H2,1H3,(H,21,26)
InChIKeyZOLCGPSCKFRWOY-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]-4-fluorobenzamide?
The IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-fluorobenzamide (CID 28624149) is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-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]-4-fluorobenzamide?
The canonical SMILES for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-fluorobenzamide is CCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(F)cc4)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]-4-fluorobenzamide?
The InChIKey is ZOLCGPSCKFRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c1-2-16-22-23-19-25(16)24-18(27-19)14-5-3-12(4-6-14)11-21-17(26)13-7-9-15(20)10-8-13/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]-4-fluorobenzamide?
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 28624149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).