[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate

C19H14N4O2 — CID 872291

IUPAC[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
SMILESCc1ccc(OC(=O)c2ccncc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H14N4O2/c1-13-6-7-18(25-19(24)14-8-10-20-11-9-14)17(12-13)23-21-15-4-2-3-5-16(15)22-23/h2-12H,1H3
InChIKeyPQIIRDOUMANEFW-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.34
Rot. Bonds3

About [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate

[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate (PubChem CID 872291) has the molecular formula C19H14N4O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
PubChem CID872291
Molecular FormulaC19H14N4O2
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Name[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate
SMILESCc1ccc(OC(=O)c2ccncc2)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C19H14N4O2/c1-13-6-7-18(25-19(24)14-8-10-20-11-9-14)17(12-13)23-21-15-4-2-3-5-16(15)22-23/h2-12H,1H3
InChIKeyPQIIRDOUMANEFW-UHFFFAOYSA-N
XLogP3.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate?
The IUPAC name of [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate (CID 872291) is [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate is Cc1ccc(OC(=O)c2ccncc2)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate?
The InChIKey is PQIIRDOUMANEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2/c1-13-6-7-18(25-19(24)14-8-10-20-11-9-14)17(12-13)23-21-15-4-2-3-5-16(15)22-23/h2-12H,1H3.
What are the key properties of [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate?
[2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-2-yl)-4-methylphenyl] pyridine-4-carboxylate is sourced from PubChem (CID 872291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).