3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

C20H18FN5OS — CID 25239429

IUPAC3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCCCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)nn12
InChIInChI=1S/C20H18FN5OS/c1-2-4-17-23-24-20-26(17)25-19(28-20)14-9-7-13(8-10-14)12-22-18(27)15-5-3-6-16(21)11-15/h3,5-11H,2,4,12H2,1H3,(H,22,27)
InChIKeyIFNHPPOWKMMKRS-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.87
Rot. Bonds6

About 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide

3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 25239429) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID25239429
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
SMILESCCCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)nn12
InChIInChI=1S/C20H18FN5OS/c1-2-4-17-23-24-20-26(17)25-19(28-20)14-9-7-13(8-10-14)12-22-18(27)15-5-3-6-16(21)11-15/h3,5-11H,2,4,12H2,1H3,(H,22,27)
InChIKeyIFNHPPOWKMMKRS-UHFFFAOYSA-N
XLogP3.87
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
3-methoxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219626
2,3,4,5,6-pentafluoro-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219531
N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219502
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3274065
3-fluoro-N-[2-[6-[(4-methylphenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 43957646
3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020864
3-fluoro-N-[(4-pyrrol-1-ylphenyl)methyl]benzamide
CID 4919610
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
5-(3-chlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]furan-2-carboxamide
CID 17018517
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 25239429) is 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is CCCc1nnc2sc(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)nn12.
What is the InChIKey of 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is IFNHPPOWKMMKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-2-4-17-23-24-20-26(17)25-19(28-20)14-9-7-13(8-10-14)12-22-18(27)15-5-3-6-16(21)11-15/h3,5-11H,2,4,12H2,1H3,(H,22,27).
What are the key properties of 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 25239429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).