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

C16H17F3N4O — CID 136570955

IUPAC2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide
SMILESC=CCC(C(=O)NC(C)c1nc(C(F)(F)F)n[nH]1)c1ccccc1
InChIInChI=1S/C16H17F3N4O/c1-3-7-12(11-8-5-4-6-9-11)14(24)20-10(2)13-21-15(23-22-13)16(17,18)19/h3-6,8-10,12H,1,7H2,2H3,(H,20,24)(H,21,22,23)
InChIKeyMWXBISIWLDPGRL-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.36
Rot. Bonds6

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

2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide (PubChem CID 136570955) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide.

Molecular Properties

Compound Name2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide
PubChem CID136570955
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide
SMILESC=CCC(C(=O)NC(C)c1nc(C(F)(F)F)n[nH]1)c1ccccc1
InChIInChI=1S/C16H17F3N4O/c1-3-7-12(11-8-5-4-6-9-11)14(24)20-10(2)13-21-15(23-22-13)16(17,18)19/h3-6,8-10,12H,1,7H2,2H3,(H,20,24)(H,21,22,23)
InChIKeyMWXBISIWLDPGRL-UHFFFAOYSA-N
XLogP3.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide?
The IUPAC name of 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide (CID 136570955) is 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide.
What is the SMILES notation for 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide?
The canonical SMILES for 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide is C=CCC(C(=O)NC(C)c1nc(C(F)(F)F)n[nH]1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide?
The InChIKey is MWXBISIWLDPGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-3-7-12(11-8-5-4-6-9-11)14(24)20-10(2)13-21-15(23-22-13)16(17,18)19/h3-6,8-10,12H,1,7H2,2H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide?
2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide has a molecular weight of 338.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]ethyl]pent-4-enamide is sourced from PubChem (CID 136570955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).