(2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide

C22H20N4O2 — CID 76853213

IUPAC(2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide
SMILESO=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIInChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
InChIKeyWQUMCIJBZDIUPT-FQEVSTJZSA-N
MW372.43 g/mol
LogP3.00
Rot. Bonds5

About (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide

(2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide (PubChem CID 76853213) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide
PubChem CID76853213
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name(2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide
SMILESO=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIInChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1
InChIKeyWQUMCIJBZDIUPT-FQEVSTJZSA-N
XLogP3.00
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide?
The IUPAC name of (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide (CID 76853213) is (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide is O=C(NO)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1.
What is the InChIKey of (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide?
The InChIKey is WQUMCIJBZDIUPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O2/c27-22(24-28)20(15-17-7-3-1-4-8-17)26-19(14-13-16-11-12-16)21(23-25-26)18-9-5-2-6-10-18/h1-10,16,20,28H,11-12,15H2,(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide?
(2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide has a molecular weight of 372.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2-cyclopropylethynyl)-4-phenyltriazol-1-yl]-N-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 76853213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).