2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

C15H15F3N4O3 — CID 171763578

IUPAC2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NC2(CO)COC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C15H15F3N4O3/c1-8-12(10-3-2-9(4-11(10)24)15(16,17)18)21-22-13(19-8)20-14(5-23)6-25-7-14/h2-4,23-24H,5-7H2,1H3,(H,19,20,22)
InChIKeyFNXCQLMSFHKUIQ-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.74
Rot. Bonds4

About 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol

2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (PubChem CID 171763578) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
PubChem CID171763578
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
SMILESCc1nc(NC2(CO)COC2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C15H15F3N4O3/c1-8-12(10-3-2-9(4-11(10)24)15(16,17)18)21-22-13(19-8)20-14(5-23)6-25-7-14/h2-4,23-24H,5-7H2,1H3,(H,19,20,22)
InChIKeyFNXCQLMSFHKUIQ-UHFFFAOYSA-N
XLogP1.74
TPSA100.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol (CID 171763578) is 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is Cc1nc(NC2(CO)COC2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FNXCQLMSFHKUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-8-12(10-3-2-9(4-11(10)24)15(16,17)18)21-22-13(19-8)20-14(5-23)6-25-7-14/h2-4,23-24H,5-7H2,1H3,(H,19,20,22).
What are the key properties of 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol?
2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol has a molecular weight of 356.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(hydroxymethyl)oxetan-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171763578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).