3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid

C19H21F6N5O4 — CID 174227768

IUPAC3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n(C)c2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20F3N5O2.C2HF3O2/c1-24-7-3-4-11(9-24)21-14-16(27)25(2)15(23-22-14)12-6-5-10(8-13(12)26)17(18,19)20;3-2(4,5)1(6)7/h5-6,8,11,26H,3-4,7,9H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyNMCIGGLMJVYRSB-UHFFFAOYSA-N
MW497.40 g/mol
LogP2.71
Rot. Bonds3

About 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid

3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 174227768) has the molecular formula C19H21F6N5O4 and a molecular weight of 497.40 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
PubChem CID174227768
Molecular FormulaC19H21F6N5O4
Molecular Weight497.40 g/mol
Exact Mass497.15
IUPAC Name3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n(C)c2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20F3N5O2.C2HF3O2/c1-24-7-3-4-11(9-24)21-14-16(27)25(2)15(23-22-14)12-6-5-10(8-13(12)26)17(18,19)20;3-2(4,5)1(6)7/h5-6,8,11,26H,3-4,7,9H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyNMCIGGLMJVYRSB-UHFFFAOYSA-N
XLogP2.71
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 171545313
6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125195
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
2-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 170260018
3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 177304697
2-[7-[(1-methylpiperidin-3-yl)amino]thieno[2,3-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166460017
2-[4-[(1-methylpiperidin-3-yl)amino]furo[2,3-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 170157149
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[5-fluoro-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 170259637
2-[6-methyl-2-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d][1,3]thiazol-5-yl]-5-(trifluoromethyl)phenol
CID 172554987
3-methyl-2-[5-methyl-6-[[(3S)-1-methylpiperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284541
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid (CID 174227768) is 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid is CN1CCCC(Nc2nnc(-c3ccc(C(F)(F)F)cc3O)n(C)c2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is NMCIGGLMJVYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2.C2HF3O2/c1-24-7-3-4-11(9-24)21-14-16(27)25(2)15(23-22-14)12-6-5-10(8-13(12)26)17(18,19)20;3-2(4,5)1(6)7/h5-6,8,11,26H,3-4,7,9H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid?
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 497.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174227768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).