N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

C13H13F3N4O3 — CID 110008239

IUPACN-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)NC(CO)c2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C13H13F3N4O3/c1-19-6-17-20(13(19)23)4-11(22)18-10(5-21)7-2-8(14)12(16)9(15)3-7/h2-3,6,10,21H,4-5H2,1H3,(H,18,22)
InChIKeyOIXNLXQAUHAVBU-UHFFFAOYSA-N
MW330.27 g/mol
LogP-0.15
Rot. Bonds5

About N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide

N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (PubChem CID 110008239) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
PubChem CID110008239
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC NameN-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide
SMILESCn1cnn(CC(=O)NC(CO)c2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C13H13F3N4O3/c1-19-6-17-20(13(19)23)4-11(22)18-10(5-21)7-2-8(14)12(16)9(15)3-7/h2-3,6,10,21H,4-5H2,1H3,(H,18,22)
InChIKeyOIXNLXQAUHAVBU-UHFFFAOYSA-N
XLogP-0.15
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide (CID 110008239) is N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is Cn1cnn(CC(=O)NC(CO)c2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
The InChIKey is OIXNLXQAUHAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O3/c1-19-6-17-20(13(19)23)4-11(22)18-10(5-21)7-2-8(14)12(16)9(15)3-7/h2-3,6,10,21H,4-5H2,1H3,(H,18,22).
What are the key properties of N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide?
N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide has a molecular weight of 330.27 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 110008239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).