2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide

C15H15F3N4O — CID 127265777

IUPAC2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide
SMILESCC=C(C)C(=O)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C15H15F3N4O/c1-3-9(2)14(23)21-12(13-19-8-20-22-13)10-5-4-6-11(7-10)15(16,17)18/h3-8,12H,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyQWVBFXGTZVLOMN-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.00
Rot. Bonds4

About 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide

2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide (PubChem CID 127265777) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide
PubChem CID127265777
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide
SMILESCC=C(C)C(=O)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C15H15F3N4O/c1-3-9(2)14(23)21-12(13-19-8-20-22-13)10-5-4-6-11(7-10)15(16,17)18/h3-8,12H,1-2H3,(H,21,23)(H,19,20,22)
InChIKeyQWVBFXGTZVLOMN-UHFFFAOYSA-N
XLogP3.00
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 124888347
3-hydroxy-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
CID 167895138
1-[1-(4-methylphenyl)butan-2-yl]-3-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]urea
CID 166234162
N-(5-chloro-2-pyridinyl)-3-[[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]carbamoylamino]benzamide
CID 166324579
(1R)-N-[(4-hexoxyphenyl)methyl]-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 99782746
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64547950
3-oxo-4-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]butanenitrile
CID 70514520
1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-[2-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 166372399
N-ethyl-1-(1H-1,2,4-triazol-5-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65360501
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide?
The IUPAC name of 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide (CID 127265777) is 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide.
What is the SMILES notation for 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide?
The canonical SMILES for 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide is CC=C(C)C(=O)NC(c1cccc(C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide?
The InChIKey is QWVBFXGTZVLOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-3-9(2)14(23)21-12(13-19-8-20-22-13)10-5-4-6-11(7-10)15(16,17)18/h3-8,12H,1-2H3,(H,21,23)(H,19,20,22).
What are the key properties of 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide?
2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide has a molecular weight of 324.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)phenyl]methyl]but-2-enamide is sourced from PubChem (CID 127265777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).