6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one

C16H17F3N4O3 — CID 166125195

IUPAC6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one
SMILESCn1c(-c2ccc(C(F)(F)F)cc2O)nnc(NC2CC(C)(O)C2)c1=O
InChIInChI=1S/C16H17F3N4O3/c1-15(26)6-9(7-15)20-12-14(25)23(2)13(22-21-12)10-4-3-8(5-11(10)24)16(17,18)19/h3-5,9,24,26H,6-7H2,1-2H3,(H,20,21)
InChIKeyGSXGIJNIIWFTBD-UHFFFAOYSA-N
MW370.33 g/mol
LogP1.89
Rot. Bonds3

About 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one

6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one (PubChem CID 166125195) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one
PubChem CID166125195
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one
SMILESCn1c(-c2ccc(C(F)(F)F)cc2O)nnc(NC2CC(C)(O)C2)c1=O
InChIInChI=1S/C16H17F3N4O3/c1-15(26)6-9(7-15)20-12-14(25)23(2)13(22-21-12)10-4-3-8(5-11(10)24)16(17,18)19/h3-5,9,24,26H,6-7H2,1-2H3,(H,20,21)
InChIKeyGSXGIJNIIWFTBD-UHFFFAOYSA-N
XLogP1.89
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[4-[(3-hydroxy-3-methylcyclobutyl)amino]-5,7-dihydrofuro[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 167137563
3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 171545313
2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 170685546
2-[4-[(2,2-dimethyloxan-4-yl)amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 176885149
3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 177304697
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
CID 174217838
6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-3-[[(3R)-piperidin-3-yl]amino]pyridazine-4-carboxylic acid
CID 178140838
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
(2S,5R)-5-[[4-cyano-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140540
2-[3-[[(3R,5S)-5-fluoro-1-methylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166152944
tert-butyl 3-[(3R)-3-[[4-(hydroxymethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoate
CID 178140816

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one?
The IUPAC name of 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one (CID 166125195) is 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one is Cn1c(-c2ccc(C(F)(F)F)cc2O)nnc(NC2CC(C)(O)C2)c1=O.
What is the InChIKey of 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one?
The InChIKey is GSXGIJNIIWFTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-15(26)6-9(7-15)20-12-14(25)23(2)13(22-21-12)10-4-3-8(5-11(10)24)16(17,18)19/h3-5,9,24,26H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one?
6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one has a molecular weight of 370.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 166125195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).