2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid

C15H14F3N3O3S — CID 143241935

IUPAC2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
SMILESCCc1nn(CC(=O)O)c(SCc2ccc(C(F)(F)F)cc2)nc1=O
InChIInChI=1S/C15H14F3N3O3S/c1-2-11-13(24)19-14(21(20-11)7-12(22)23)25-8-9-3-5-10(6-4-9)15(16,17)18/h3-6H,2,7-8H2,1H3,(H,22,23)
InChIKeyGQFCXYNXTAYESY-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.60
Rot. Bonds6

About 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid

2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid (PubChem CID 143241935) has the molecular formula C15H14F3N3O3S and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
PubChem CID143241935
Molecular FormulaC15H14F3N3O3S
Molecular Weight373.36 g/mol
Exact Mass373.07
IUPAC Name2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
SMILESCCc1nn(CC(=O)O)c(SCc2ccc(C(F)(F)F)cc2)nc1=O
InChIInChI=1S/C15H14F3N3O3S/c1-2-11-13(24)19-14(21(20-11)7-12(22)23)25-8-9-3-5-10(6-4-9)15(16,17)18/h3-6H,2,7-8H2,1H3,(H,22,23)
InChIKeyGQFCXYNXTAYESY-UHFFFAOYSA-N
XLogP2.60
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid 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

2-[3-[(4-chlorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241857
N-[1-(dimethylamino)piperidin-4-yl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 143241919
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
CID 143241912
2-[5-ethyl-2-[(4-methylphenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 162548880
N-[2-(diethylamino)ethyl]-2-[3-[(2,4-difluorophenyl)methylsulfanyl]-6-ethyl-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(1,1-difluoroprop-2-enyl)phenyl]phenyl]methyl]acetamide
CID 143241862
ethyl 3-[2-[2-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-2-oxoethyl]-5-oxo-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazin-6-yl]propanoate
CID 11411471
2-[6-ethyl-3-[2-(3-fluorophenyl)ethyl]-5-oxo-1,2,4-triazin-2-yl]acetic acid
CID 143242596
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
CID 162083420
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 143242524
2-[3,5-diethyl-1-[[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 123977746
ethane;2-[6-ethyl-5-oxo-3-(2-phenylethyl)-1,2,4-triazin-2-yl]-N-(1-ethylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;prop-1-en-2-ol
CID 143242622

Frequently Asked Questions

What is the IUPAC name of 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid?
The IUPAC name of 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid (CID 143241935) is 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid is CCc1nn(CC(=O)O)c(SCc2ccc(C(F)(F)F)cc2)nc1=O.
What is the InChIKey of 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid?
The InChIKey is GQFCXYNXTAYESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O3S/c1-2-11-13(24)19-14(21(20-11)7-12(22)23)25-8-9-3-5-10(6-4-9)15(16,17)18/h3-6H,2,7-8H2,1H3,(H,22,23).
What are the key properties of 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid?
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid has a molecular weight of 373.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid is sourced from PubChem (CID 143241935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).