3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide

C21H25FN6O4 — CID 53063456

IUPAC3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CCc1nc(-c2nn(-c3ccc(F)cc3)c(=O)n(C)c2=O)no1
InChIInChI=1S/C21H25FN6O4/c1-4-12-27(13-5-2)17(29)11-10-16-23-19(25-32-16)18-20(30)26(3)21(31)28(24-18)15-8-6-14(22)7-9-15/h6-9H,4-5,10-13H2,1-3H3
InChIKeyYKIRBVGDYBBOCW-UHFFFAOYSA-N
MW444.47 g/mol
LogP1.70
Rot. Bonds9

About 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide

3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide (PubChem CID 53063456) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide.

Molecular Properties

Compound Name3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide
PubChem CID53063456
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Name3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)CCc1nc(-c2nn(-c3ccc(F)cc3)c(=O)n(C)c2=O)no1
InChIInChI=1S/C21H25FN6O4/c1-4-12-27(13-5-2)17(29)11-10-16-23-19(25-32-16)18-20(30)26(3)21(31)28(24-18)15-8-6-14(22)7-9-15/h6-9H,4-5,10-13H2,1-3H3
InChIKeyYKIRBVGDYBBOCW-UHFFFAOYSA-N
XLogP1.70
TPSA116.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide with MolForge

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Related Compounds

3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 53005675
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)propanamide
CID 53063451
N-ethyl-3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-phenylpropanamide
CID 53063515
N-(2-chloro-4-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 53005673
N-(2-fluorophenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53005657
N-(2-ethylphenyl)-3-[3-(4-methyl-3,5-dioxo-2-phenyl-1,2,4-triazin-6-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 53026766
6-[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]-2-(4-chlorophenyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53063539
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 53063553
3-[3-[4-methyl-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2-methylphenyl)propanamide
CID 53026851
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(3-phenylpropyl)propanamide
CID 53063567
3-[3-[2-(4-chlorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 53063563
3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 50776564

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide?
The IUPAC name of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide (CID 53063456) is 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide.
What is the SMILES notation for 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide?
The canonical SMILES for 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide is CCCN(CCC)C(=O)CCc1nc(-c2nn(-c3ccc(F)cc3)c(=O)n(C)c2=O)no1.
What is the InChIKey of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide?
The InChIKey is YKIRBVGDYBBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-4-12-27(13-5-2)17(29)11-10-16-23-19(25-32-16)18-20(30)26(3)21(31)28(24-18)15-8-6-14(22)7-9-15/h6-9H,4-5,10-13H2,1-3H3.
What are the key properties of 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide?
3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide has a molecular weight of 444.47 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-fluorophenyl)-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl]-1,2,4-oxadiazol-5-yl]-N,N-dipropylpropanamide is sourced from PubChem (CID 53063456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).