2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

C18H15F3N4O — CID 53233617

IUPAC2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccccc1
InChIInChI=1S/C18H15F3N4O/c1-12(13-5-3-2-4-6-13)17(26)24-15-9-14(18(19,20)21)7-8-16(15)25-11-22-10-23-25/h2-12H,1H3,(H,24,26)
InChIKeyKPQAKMLETSSPCG-UHFFFAOYSA-N
MW360.34 g/mol
LogP4.03
Rot. Bonds4

About 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide

2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 53233617) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
PubChem CID53233617
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccccc1
InChIInChI=1S/C18H15F3N4O/c1-12(13-5-3-2-4-6-13)17(26)24-15-9-14(18(19,20)21)7-8-16(15)25-11-22-10-23-25/h2-12H,1H3,(H,24,26)
InChIKeyKPQAKMLETSSPCG-UHFFFAOYSA-N
XLogP4.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide (CID 53233617) is 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is KPQAKMLETSSPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O/c1-12(13-5-3-2-4-6-13)17(26)24-15-9-14(18(19,20)21)7-8-16(15)25-11-22-10-23-25/h2-12H,1H3,(H,24,26).
What are the key properties of 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide?
2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 360.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 53233617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).