1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol

C21H25N3O3 — CID 102488685

IUPAC1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol
SMILESCC(C)(O)c1cn(CC(O)COc2ccc(Cc3ccccc3)cc2)nn1
InChIInChI=1S/C21H25N3O3/c1-21(2,26)20-14-24(23-22-20)13-18(25)15-27-19-10-8-17(9-11-19)12-16-6-4-3-5-7-16/h3-11,14,18,25-26H,12-13,15H2,1-2H3
InChIKeyXIVLNSOUFWEMDN-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.54
Rot. Bonds8

About 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol

1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol (PubChem CID 102488685) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol
PubChem CID102488685
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol
SMILESCC(C)(O)c1cn(CC(O)COc2ccc(Cc3ccccc3)cc2)nn1
InChIInChI=1S/C21H25N3O3/c1-21(2,26)20-14-24(23-22-20)13-18(25)15-27-19-10-8-17(9-11-19)12-16-6-4-3-5-7-16/h3-11,14,18,25-26H,12-13,15H2,1-2H3
InChIKeyXIVLNSOUFWEMDN-UHFFFAOYSA-N
XLogP2.54
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol?
The IUPAC name of 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol (CID 102488685) is 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol is CC(C)(O)c1cn(CC(O)COc2ccc(Cc3ccccc3)cc2)nn1.
What is the InChIKey of 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol?
The InChIKey is XIVLNSOUFWEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-21(2,26)20-14-24(23-22-20)13-18(25)15-27-19-10-8-17(9-11-19)12-16-6-4-3-5-7-16/h3-11,14,18,25-26H,12-13,15H2,1-2H3.
What are the key properties of 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol?
1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol has a molecular weight of 367.45 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylphenoxy)-3-[4-(2-hydroxypropan-2-yl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 102488685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).