3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol

C20H23N3O2 — CID 19108279

IUPAC3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol
SMILESCC(C)(C)C(CO)(Oc1ccc(-c2ccccc2)cc1)n1ccnn1
InChIInChI=1S/C20H23N3O2/c1-19(2,3)20(15-24,23-14-13-21-22-23)25-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,24H,15H2,1-3H3
InChIKeyIGQMVUVWENWAJK-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.72
Rot. Bonds5

About 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol

3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol (PubChem CID 19108279) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol.

Molecular Properties

Compound Name3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol
PubChem CID19108279
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol
SMILESCC(C)(C)C(CO)(Oc1ccc(-c2ccccc2)cc1)n1ccnn1
InChIInChI=1S/C20H23N3O2/c1-19(2,3)20(15-24,23-14-13-21-22-23)25-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,24H,15H2,1-3H3
InChIKeyIGQMVUVWENWAJK-UHFFFAOYSA-N
XLogP3.72
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol?
The IUPAC name of 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol (CID 19108279) is 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol.
What is the SMILES notation for 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol?
The canonical SMILES for 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol is CC(C)(C)C(CO)(Oc1ccc(-c2ccccc2)cc1)n1ccnn1.
What is the InChIKey of 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol?
The InChIKey is IGQMVUVWENWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-19(2,3)20(15-24,23-14-13-21-22-23)25-18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14,24H,15H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol?
3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol has a molecular weight of 337.42 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol is sourced from PubChem (CID 19108279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).