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

C13H13F3N4O2 — CID 71980818

IUPACN-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-3-4-11(21)10(6-9)19-12(22)2-1-5-20-8-17-7-18-20/h3-4,6-8,21H,1-2,5H2,(H,19,22)
InChIKeyYTFGYWHEAHESBL-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.42
Rot. Bonds5

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

N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 71980818) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID71980818
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC NameN-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cncn1)Nc1cc(C(F)(F)F)ccc1O
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)9-3-4-11(21)10(6-9)19-12(22)2-1-5-20-8-17-7-18-20/h3-4,6-8,21H,1-2,5H2,(H,19,22)
InChIKeyYTFGYWHEAHESBL-UHFFFAOYSA-N
XLogP2.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 71980818) is N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cncn1)Nc1cc(C(F)(F)F)ccc1O.
What is the InChIKey of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is YTFGYWHEAHESBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)9-3-4-11(21)10(6-9)19-12(22)2-1-5-20-8-17-7-18-20/h3-4,6-8,21H,1-2,5H2,(H,19,22).
What are the key properties of N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 314.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-5-(trifluoromethyl)phenyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 71980818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).