[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate

C12H9F3N4O3 — CID 59581574

IUPAC[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4O3/c1-6(20)22-8-5-3-2-4-7(8)9(21)16-11-17-10(18-19-11)12(13,14)15/h2-5H,1H3,(H2,16,17,18,19,21)
InChIKeyNHKKLVIZDQBRLG-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.00
Rot. Bonds3

About [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate

[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate (PubChem CID 59581574) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
PubChem CID59581574
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4O3/c1-6(20)22-8-5-3-2-4-7(8)9(21)16-11-17-10(18-19-11)12(13,14)15/h2-5H,1H3,(H2,16,17,18,19,21)
InChIKeyNHKKLVIZDQBRLG-UHFFFAOYSA-N
XLogP2.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate (CID 59581574) is [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is NHKKLVIZDQBRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c1-6(20)22-8-5-3-2-4-7(8)9(21)16-11-17-10(18-19-11)12(13,14)15/h2-5H,1H3,(H2,16,17,18,19,21).
What are the key properties of [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate?
[2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 314.22 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 59581574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).