N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide

C17H16N4O3 — CID 14274282

IUPACN-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cccc(C)c3O)nc2c1
InChIInChI=1S/C17H16N4O3/c1-10-4-3-5-15(17(10)24)21-19-13-7-6-12(9-14(13)20-21)18-16(23)8-11(2)22/h3-7,9,24H,8H2,1-2H3,(H,18,23)
InChIKeyVTJOZAHDZJKNOF-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide

N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide (PubChem CID 14274282) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
PubChem CID14274282
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nn(-c3cccc(C)c3O)nc2c1
InChIInChI=1S/C17H16N4O3/c1-10-4-3-5-15(17(10)24)21-19-13-7-6-12(9-14(13)20-21)18-16(23)8-11(2)22/h3-7,9,24H,8H2,1-2H3,(H,18,23)
InChIKeyVTJOZAHDZJKNOF-UHFFFAOYSA-N
XLogP2.35
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide (CID 14274282) is N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2nn(-c3cccc(C)c3O)nc2c1.
What is the InChIKey of N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
The InChIKey is VTJOZAHDZJKNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10-4-3-5-15(17(10)24)21-19-13-7-6-12(9-14(13)20-21)18-16(23)8-11(2)22/h3-7,9,24H,8H2,1-2H3,(H,18,23).
What are the key properties of N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide?
N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide has a molecular weight of 324.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-3-methylphenyl)benzotriazol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 14274282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).