1-(benzotriazol-1-ylmethyl)naphthalen-2-ol

C17H13N3O — CID 4251724

IUPAC1-(benzotriazol-1-ylmethyl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1Cn1nnc2ccccc21
InChIInChI=1S/C17H13N3O/c21-17-10-9-12-5-1-2-6-13(12)14(17)11-20-16-8-4-3-7-15(16)18-19-20/h1-10,21H,11H2
InChIKeyTWVIQXZGYIOOBY-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.34
Rot. Bonds2

About 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol

1-(benzotriazol-1-ylmethyl)naphthalen-2-ol (PubChem CID 4251724) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethyl)naphthalen-2-ol
PubChem CID4251724
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name1-(benzotriazol-1-ylmethyl)naphthalen-2-ol
SMILESOc1ccc2ccccc2c1Cn1nnc2ccccc21
InChIInChI=1S/C17H13N3O/c21-17-10-9-12-5-1-2-6-13(12)14(17)11-20-16-8-4-3-7-15(16)18-19-20/h1-10,21H,11H2
InChIKeyTWVIQXZGYIOOBY-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol?
The IUPAC name of 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol (CID 4251724) is 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol.
What is the SMILES notation for 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol?
The canonical SMILES for 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol is Oc1ccc2ccccc2c1Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol?
The InChIKey is TWVIQXZGYIOOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c21-17-10-9-12-5-1-2-6-13(12)14(17)11-20-16-8-4-3-7-15(16)18-19-20/h1-10,21H,11H2.
What are the key properties of 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol?
1-(benzotriazol-1-ylmethyl)naphthalen-2-ol has a molecular weight of 275.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylmethyl)naphthalen-2-ol is sourced from PubChem (CID 4251724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).