propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate

C13H13N3O3 — CID 23465200

IUPACpropan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1cnn(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H13N3O3/c1-9(2)19-13(18)12-7-14-16(15-12)11-5-3-10(8-17)4-6-11/h3-9H,1-2H3
InChIKeyYWPFLBNWLJAVJK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.64
Rot. Bonds4

About propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate

propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate (PubChem CID 23465200) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate
PubChem CID23465200
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Namepropan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate
SMILESCC(C)OC(=O)c1cnn(-c2ccc(C=O)cc2)n1
InChIInChI=1S/C13H13N3O3/c1-9(2)19-13(18)12-7-14-16(15-12)11-5-3-10(8-17)4-6-11/h3-9H,1-2H3
InChIKeyYWPFLBNWLJAVJK-UHFFFAOYSA-N
XLogP1.64
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate?
The IUPAC name of propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate (CID 23465200) is propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate?
The canonical SMILES for propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate is CC(C)OC(=O)c1cnn(-c2ccc(C=O)cc2)n1.
What is the InChIKey of propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate?
The InChIKey is YWPFLBNWLJAVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9(2)19-13(18)12-7-14-16(15-12)11-5-3-10(8-17)4-6-11/h3-9H,1-2H3.
What are the key properties of propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate?
propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-formylphenyl)triazole-4-carboxylate is sourced from PubChem (CID 23465200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).