3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol

C18H21N5O2 — CID 166267088

IUPAC3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol
SMILESCC(C)(C)c1ncc(Cn2cc(COc3cccc(O)c3)nn2)cn1
InChIInChI=1S/C18H21N5O2/c1-18(2,3)17-19-8-13(9-20-17)10-23-11-14(21-22-23)12-25-16-6-4-5-15(24)7-16/h4-9,11,24H,10,12H2,1-3H3
InChIKeyQNRHUIWTKWBYRJ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.70
Rot. Bonds5

About 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol

3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol (PubChem CID 166267088) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol.

Molecular Properties

Compound Name3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol
PubChem CID166267088
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol
SMILESCC(C)(C)c1ncc(Cn2cc(COc3cccc(O)c3)nn2)cn1
InChIInChI=1S/C18H21N5O2/c1-18(2,3)17-19-8-13(9-20-17)10-23-11-14(21-22-23)12-25-16-6-4-5-15(24)7-16/h4-9,11,24H,10,12H2,1-3H3
InChIKeyQNRHUIWTKWBYRJ-UHFFFAOYSA-N
XLogP2.70
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol?
The IUPAC name of 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol (CID 166267088) is 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol.
What is the SMILES notation for 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol?
The canonical SMILES for 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol is CC(C)(C)c1ncc(Cn2cc(COc3cccc(O)c3)nn2)cn1.
What is the InChIKey of 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol?
The InChIKey is QNRHUIWTKWBYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-18(2,3)17-19-8-13(9-20-17)10-23-11-14(21-22-23)12-25-16-6-4-5-15(24)7-16/h4-9,11,24H,10,12H2,1-3H3.
What are the key properties of 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol?
3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol has a molecular weight of 339.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-tert-butylpyrimidin-5-yl)methyl]triazol-4-yl]methoxy]phenol is sourced from PubChem (CID 166267088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).