2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C12H9ClF4N4O2 — CID 166204433

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9ClF4N4O2/c1-5(23-8-3-2-6(14)4-7(8)13)9(22)18-11-19-10(20-21-11)12(15,16)17/h2-5H,1H3,(H2,18,19,20,21,22)
InChIKeyNWFUZICJPUXMLJ-UHFFFAOYSA-N
MW352.68 g/mol
LogP3.02
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 166204433) has the molecular formula C12H9ClF4N4O2 and a molecular weight of 352.68 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID166204433
Molecular FormulaC12H9ClF4N4O2
Molecular Weight352.68 g/mol
Exact Mass352.04
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H9ClF4N4O2/c1-5(23-8-3-2-6(14)4-7(8)13)9(22)18-11-19-10(20-21-11)12(15,16)17/h2-5H,1H3,(H2,18,19,20,21,22)
InChIKeyNWFUZICJPUXMLJ-UHFFFAOYSA-N
XLogP3.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 166204433) is 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is CC(Oc1ccc(F)cc1Cl)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is NWFUZICJPUXMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4O2/c1-5(23-8-3-2-6(14)4-7(8)13)9(22)18-11-19-10(20-21-11)12(15,16)17/h2-5H,1H3,(H2,18,19,20,21,22).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 352.68 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 166204433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).