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

C20H18FN5OS — CID 25239430

IUPAC2-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)c4ccccc4F)cc3)nn12
InChIInChI=1S/C20H18FN5OS/c1-2-5-17-23-24-20-26(17)25-19(28-20)14-10-8-13(9-11-14)12-22-18(27)15-6-3-4-7-16(15)21/h3-4,6-11H,2,5,12H2,1H3,(H,22,27)
InChIKeyXLHHZYJAESUDFU-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.87
Rot. Bonds6

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

2-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (PubChem CID 25239430) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
PubChem CID25239430
Molecular FormulaC20H18FN5OS
Molecular Weight395.46 g/mol
Exact Mass395.12
IUPAC Name2-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)c4ccccc4F)cc3)nn12
InChIInChI=1S/C20H18FN5OS/c1-2-5-17-23-24-20-26(17)25-19(28-20)14-10-8-13(9-11-14)12-22-18(27)15-6-3-4-7-16(15)21/h3-4,6-11H,2,5,12H2,1H3,(H,22,27)
InChIKeyXLHHZYJAESUDFU-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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Frequently Asked Questions

What is the IUPAC name of 2-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 2-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide (CID 25239430) is 2-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 2-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 2-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)c4ccccc4F)cc3)nn12.
What is the InChIKey of 2-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
The InChIKey is XLHHZYJAESUDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-2-5-17-23-24-20-26(17)25-19(28-20)14-10-8-13(9-11-14)12-22-18(27)15-6-3-4-7-16(15)21/h3-4,6-11H,2,5,12H2,1H3,(H,22,27).
What are the key properties of 2-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide?
2-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 2-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 25239430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).