N-[2-(triazol-1-yl)phenyl]but-2-enamide

C12H12N4O — CID 112729497

IUPACN-[2-(triazol-1-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C12H12N4O/c1-2-5-12(17)14-10-6-3-4-7-11(10)16-9-8-13-15-16/h2-9H,1H3,(H,14,17)
InChIKeyKDFQIOJMFZQDHP-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.78
Rot. Bonds3

About N-[2-(triazol-1-yl)phenyl]but-2-enamide

N-[2-(triazol-1-yl)phenyl]but-2-enamide (PubChem CID 112729497) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is N-[2-(triazol-1-yl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[2-(triazol-1-yl)phenyl]but-2-enamide
PubChem CID112729497
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC NameN-[2-(triazol-1-yl)phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1ccccc1-n1ccnn1
InChIInChI=1S/C12H12N4O/c1-2-5-12(17)14-10-6-3-4-7-11(10)16-9-8-13-15-16/h2-9H,1H3,(H,14,17)
InChIKeyKDFQIOJMFZQDHP-UHFFFAOYSA-N
XLogP1.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(triazol-1-yl)phenyl]but-2-enamide?
The IUPAC name of N-[2-(triazol-1-yl)phenyl]but-2-enamide (CID 112729497) is N-[2-(triazol-1-yl)phenyl]but-2-enamide.
What is the SMILES notation for N-[2-(triazol-1-yl)phenyl]but-2-enamide?
The canonical SMILES for N-[2-(triazol-1-yl)phenyl]but-2-enamide is CC=CC(=O)Nc1ccccc1-n1ccnn1.
What is the InChIKey of N-[2-(triazol-1-yl)phenyl]but-2-enamide?
The InChIKey is KDFQIOJMFZQDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-5-12(17)14-10-6-3-4-7-11(10)16-9-8-13-15-16/h2-9H,1H3,(H,14,17).
What are the key properties of N-[2-(triazol-1-yl)phenyl]but-2-enamide?
N-[2-(triazol-1-yl)phenyl]but-2-enamide has a molecular weight of 228.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(triazol-1-yl)phenyl]but-2-enamide is sourced from PubChem (CID 112729497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).