3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol

C19H21N3O2S — CID 59853453

IUPAC3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
SMILESCC(C)c1nc(CO)n(Cc2ccncc2)c1Sc1cccc(O)c1
InChIInChI=1S/C19H21N3O2S/c1-13(2)18-19(25-16-5-3-4-15(24)10-16)22(17(12-23)21-18)11-14-6-8-20-9-7-14/h3-10,13,23-24H,11-12H2,1-2H3
InChIKeyHUARHXYQUOXTGL-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.80
Rot. Bonds6

About 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol

3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol (PubChem CID 59853453) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
PubChem CID59853453
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
SMILESCC(C)c1nc(CO)n(Cc2ccncc2)c1Sc1cccc(O)c1
InChIInChI=1S/C19H21N3O2S/c1-13(2)18-19(25-16-5-3-4-15(24)10-16)22(17(12-23)21-18)11-14-6-8-20-9-7-14/h3-10,13,23-24H,11-12H2,1-2H3
InChIKeyHUARHXYQUOXTGL-UHFFFAOYSA-N
XLogP3.80
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol?
The IUPAC name of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol (CID 59853453) is 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol.
What is the SMILES notation for 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol?
The canonical SMILES for 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol is CC(C)c1nc(CO)n(Cc2ccncc2)c1Sc1cccc(O)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol?
The InChIKey is HUARHXYQUOXTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13(2)18-19(25-16-5-3-4-15(24)10-16)22(17(12-23)21-18)11-14-6-8-20-9-7-14/h3-10,13,23-24H,11-12H2,1-2H3.
What are the key properties of 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol?
3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol has a molecular weight of 355.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol is sourced from PubChem (CID 59853453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).