3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde

C14H11N3O2 — CID 102584484

IUPAC3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C14H11N3O2/c1-9-6-10(8-18)14(19)13(7-9)17-15-11-4-2-3-5-12(11)16-17/h2-8,19H,1H3
InChIKeySFITVFVKIRCJEU-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.25
Rot. Bonds2

About 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde

3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde (PubChem CID 102584484) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde
PubChem CID102584484
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C14H11N3O2/c1-9-6-10(8-18)14(19)13(7-9)17-15-11-4-2-3-5-12(11)16-17/h2-8,19H,1H3
InChIKeySFITVFVKIRCJEU-UHFFFAOYSA-N
XLogP2.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde (CID 102584484) is 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde is Cc1cc(C=O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde?
The InChIKey is SFITVFVKIRCJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-9-6-10(8-18)14(19)13(7-9)17-15-11-4-2-3-5-12(11)16-17/h2-8,19H,1H3.
What are the key properties of 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde?
3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde has a molecular weight of 253.26 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-2-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 102584484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).