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

C20H15ClF4N4O2 — CID 135872454

IUPAC3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF4N4O2/c21-14-9-12(4-5-15(14)22)18-27-19(31)16(28-29-18)6-7-17(30)26-10-11-2-1-3-13(8-11)20(23,24)25/h1-5,8-9H,6-7,10H2,(H,26,30)(H,27,29,31)
InChIKeyIDECRCCWZZEJLS-UHFFFAOYSA-N
MW454.81 g/mol
LogP3.89
Rot. Bonds6

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

3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 135872454) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID135872454
Molecular FormulaC20H15ClF4N4O2
Molecular Weight454.81 g/mol
Exact Mass454.08
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESO=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15ClF4N4O2/c21-14-9-12(4-5-15(14)22)18-27-19(31)16(28-29-18)6-7-17(30)26-10-11-2-1-3-13(8-11)20(23,24)25/h1-5,8-9H,6-7,10H2,(H,26,30)(H,27,29,31)
InChIKeyIDECRCCWZZEJLS-UHFFFAOYSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.81
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-butoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 135859131
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
N-[(3-fluorophenyl)methyl]-3-(5-oxo-3-phenyl-4H-1,2,4-triazin-6-yl)propanamide
CID 135872233
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 135859658
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-cyclopentylpropanamide
CID 135859663
3-[3-(3-ethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868445
3-[3-(3,5-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[(3-fluorophenyl)methyl]propanamide
CID 135868877
N-[(3-fluorophenyl)methyl]-3-[5-oxo-3-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazin-6-yl]propanamide
CID 135872279
N-[2-(2-methoxyphenyl)ethyl]-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 135868778
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868933
3-[3-(3-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-phenylethyl)propanamide
CID 135872439
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 135872454) is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is O=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is IDECRCCWZZEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c21-14-9-12(4-5-15(14)22)18-27-19(31)16(28-29-18)6-7-17(30)26-10-11-2-1-3-13(8-11)20(23,24)25/h1-5,8-9H,6-7,10H2,(H,26,30)(H,27,29,31).
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 454.81 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 135872454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).