2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C15H14F3N5O2 — CID 76861191

IUPAC2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(NC(=O)C=Cc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N5O2/c1-9(19-11(24)8-7-10-5-3-2-4-6-10)12(25)20-14-21-13(22-23-14)15(16,17)18/h2-9H,1H3,(H,19,24)(H2,20,21,22,23,25)
InChIKeyIGYCTSSDHVFUQY-UHFFFAOYSA-N
MW353.30 g/mol
LogP1.98
Rot. Bonds5

About 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 76861191) has the molecular formula C15H14F3N5O2 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID76861191
Molecular FormulaC15H14F3N5O2
Molecular Weight353.30 g/mol
Exact Mass353.11
IUPAC Name2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(NC(=O)C=Cc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C15H14F3N5O2/c1-9(19-11(24)8-7-10-5-3-2-4-6-10)12(25)20-14-21-13(22-23-14)15(16,17)18/h2-9H,1H3,(H,19,24)(H2,20,21,22,23,25)
InChIKeyIGYCTSSDHVFUQY-UHFFFAOYSA-N
XLogP1.98
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
N-(2,4-dimethylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161212
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-(1-hydroxypropan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110887309
N-[2-(4-fluorophenyl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51165809
N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164289
(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide
CID 51107564
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 76861191) is 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is CC(NC(=O)C=Cc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is IGYCTSSDHVFUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O2/c1-9(19-11(24)8-7-10-5-3-2-4-6-10)12(25)20-14-21-13(22-23-14)15(16,17)18/h2-9H,1H3,(H,19,24)(H2,20,21,22,23,25).
What are the key properties of 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 353.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enoylamino)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 76861191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).