1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol

C17H19N3O2 — CID 3586180

IUPAC1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)Cn1nnc2ccccc21
InChIInChI=1S/C17H19N3O2/c1-12-6-5-7-13(2)17(12)22-11-14(21)10-20-16-9-4-3-8-15(16)18-19-20/h3-9,14,21H,10-11H2,1-2H3
InChIKeyVIIAYQRLIHJEHR-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.49
Rot. Bonds5

About 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol

1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol (PubChem CID 3586180) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
PubChem CID3586180
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
SMILESCc1cccc(C)c1OCC(O)Cn1nnc2ccccc21
InChIInChI=1S/C17H19N3O2/c1-12-6-5-7-13(2)17(12)22-11-14(21)10-20-16-9-4-3-8-15(16)18-19-20/h3-9,14,21H,10-11H2,1-2H3
InChIKeyVIIAYQRLIHJEHR-UHFFFAOYSA-N
XLogP2.49
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol (CID 3586180) is 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol is Cc1cccc(C)c1OCC(O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
The InChIKey is VIIAYQRLIHJEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-12-6-5-7-13(2)17(12)22-11-14(21)10-20-16-9-4-3-8-15(16)18-19-20/h3-9,14,21H,10-11H2,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol?
1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol has a molecular weight of 297.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 3586180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).