3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C24H25F3N4O3 — CID 135859131

IUPAC3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H25F3N4O3/c1-2-3-13-34-19-9-7-17(8-10-19)22-29-23(33)20(30-31-22)11-12-21(32)28-15-16-5-4-6-18(14-16)24(25,26)27/h4-10,14H,2-3,11-13,15H2,1H3,(H,28,32)(H,29,31,33)
InChIKeyPKAIWHYKNFIWHF-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.28
Rot. Bonds10

About 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 135859131) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID135859131
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1
InChIInChI=1S/C24H25F3N4O3/c1-2-3-13-34-19-9-7-17(8-10-19)22-29-23(33)20(30-31-22)11-12-21(32)28-15-16-5-4-6-18(14-16)24(25,26)27/h4-10,14H,2-3,11-13,15H2,1H3,(H,28,32)(H,29,31,33)
InChIKeyPKAIWHYKNFIWHF-UHFFFAOYSA-N
XLogP4.28
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135872454
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 135871767
3-[3-(4-but-3-enoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859459
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenoxyethyl)propanamide
CID 135859133
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868445
3-[5-oxo-3-(3-propoxyphenyl)-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135868496
3-[3-(4-butoxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 135872121
3-[3-(3-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-methoxyethyl)propanamide
CID 135871939
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135868306
N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868877
3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 135871833

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 135859131) is 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is CCCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is PKAIWHYKNFIWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-2-3-13-34-19-9-7-17(8-10-19)22-29-23(33)20(30-31-22)11-12-21(32)28-15-16-5-4-6-18(14-16)24(25,26)27/h4-10,14H,2-3,11-13,15H2,1H3,(H,28,32)(H,29,31,33).
What are the key properties of 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 474.48 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 135859131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).