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

C19H12F5N5OS — CID 17219531

IUPAC2,3,4,5,6-pentafluoro-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCCc1nnc2sc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nn12
InChIInChI=1S/C19H12F5N5OS/c1-2-4-10-26-27-19-29(10)28-18(31-19)8-5-3-6-9(7-8)25-17(30)11-12(20)14(22)16(24)15(23)13(11)21/h3,5-7H,2,4H2,1H3,(H,25,30)
InChIKeyVQXBJWQPZQIOLP-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.75
Rot. Bonds5

About 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

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 (PubChem CID 17219531) has the molecular formula C19H12F5N5OS and a molecular weight of 453.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID17219531
Molecular FormulaC19H12F5N5OS
Molecular Weight453.40 g/mol
Exact Mass453.07
IUPAC Name2,3,4,5,6-pentafluoro-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCCc1nnc2sc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nn12
InChIInChI=1S/C19H12F5N5OS/c1-2-4-10-26-27-19-29(10)28-18(31-19)8-5-3-6-9(7-8)25-17(30)11-12(20)14(22)16(24)15(23)13(11)21/h3,5-7H,2,4H2,1H3,(H,25,30)
InChIKeyVQXBJWQPZQIOLP-UHFFFAOYSA-N
XLogP4.75
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219502
2,2-dimethyl-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17219550
3,4,5-trimethoxy-N-[3-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219540
N-[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-methylbenzamide
CID 17335099
6-(3-iodophenyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17196034
3-methoxy-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219626
3-fluoro-N-[[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239429
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 17334183
3-chloro-4-methyl-N-[4-(3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219607
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nnc2sc(-c3cccc(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nn12.
What is the InChIKey of 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?
The InChIKey is VQXBJWQPZQIOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N5OS/c1-2-4-10-26-27-19-29(10)28-18(31-19)8-5-3-6-9(7-8)25-17(30)11-12(20)14(22)16(24)15(23)13(11)21/h3,5-7H,2,4H2,1H3,(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 453.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17219531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).