2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol

C18H16F3N3O3 — CID 170685546

IUPAC2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCC1(O)CC(Oc2nnc(-c3ccc(C(F)(F)F)cc3O)n3cccc23)C1
InChIInChI=1S/C18H16F3N3O3/c1-17(26)8-11(9-17)27-16-13-3-2-6-24(13)15(22-23-16)12-5-4-10(7-14(12)25)18(19,20)21/h2-7,11,25-26H,8-9H2,1H3
InChIKeyNUZMLAXYAVLUNK-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.41
Rot. Bonds3

About 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol

2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol (PubChem CID 170685546) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
PubChem CID170685546
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol
SMILESCC1(O)CC(Oc2nnc(-c3ccc(C(F)(F)F)cc3O)n3cccc23)C1
InChIInChI=1S/C18H16F3N3O3/c1-17(26)8-11(9-17)27-16-13-3-2-6-24(13)15(22-23-16)12-5-4-10(7-14(12)25)18(19,20)21/h2-7,11,25-26H,8-9H2,1H3
InChIKeyNUZMLAXYAVLUNK-UHFFFAOYSA-N
XLogP3.41
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol (CID 170685546) is 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol is CC1(O)CC(Oc2nnc(-c3ccc(C(F)(F)F)cc3O)n3cccc23)C1.
What is the InChIKey of 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol?
The InChIKey is NUZMLAXYAVLUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-17(26)8-11(9-17)27-16-13-3-2-6-24(13)15(22-23-16)12-5-4-10(7-14(12)25)18(19,20)21/h2-7,11,25-26H,8-9H2,1H3.
What are the key properties of 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol?
2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol has a molecular weight of 379.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-hydroxy-3-methylcyclobutyl)oxypyrrolo[1,2-d][1,2,4]triazin-4-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 170685546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).