2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C19H17F3N4O2 — CID 171763674

IUPAC2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NC(C)c2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H17F3N4O2/c1-10(12-4-3-5-14(27)8-12)23-18-24-11(2)17(25-26-18)15-7-6-13(9-16(15)28)19(20,21)22/h3-10,27-28H,1-2H3,(H,23,24,26)
InChIKeyBXMUIICSIPBHJX-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.45
Rot. Bonds4

About 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 171763674) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID171763674
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Name2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NC(C)c2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H17F3N4O2/c1-10(12-4-3-5-14(27)8-12)23-18-24-11(2)17(25-26-18)15-7-6-13(9-16(15)28)19(20,21)22/h3-10,27-28H,1-2H3,(H,23,24,26)
InChIKeyBXMUIICSIPBHJX-UHFFFAOYSA-N
XLogP4.45
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-Amino-5-phenyl-1,2,4-triazin-6-yl)-2,6-dimethylphenol
CID 136074047
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099131
5-cyclopropyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973538
3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 171342624
2-[2-cyclopropyl-1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]imidazo[4,5-d]pyridazin-7-yl]-5-(trifluoromethyl)phenol
CID 172442060
2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]-5-(trifluoromethyl)phenol
CID 166460056
2-[7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 169224886
2-[7-[[(3R)-5,5-difluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 172254862
2-[7-[[(8R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 172254897
3-methyl-2-[7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 176073351
2-[7-[[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
CID 176073396

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 171763674) is 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(NC(C)c2cccc(O)c2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is BXMUIICSIPBHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-10(12-4-3-5-14(27)8-12)23-18-24-11(2)17(25-26-18)15-7-6-13(9-16(15)28)19(20,21)22/h3-10,27-28H,1-2H3,(H,23,24,26).
What are the key properties of 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 390.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-hydroxyphenyl)ethylamino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).