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

C12H9ClF4N4O2 — CID 166940182

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)F)nc1NC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C12H9ClF4N4O2/c1-21-11(19-10(20-21)12(15,16)17)18-9(22)5-23-8-3-2-6(14)4-7(8)13/h2-4H,5H2,1H3,(H,18,19,20,22)
InChIKeyVMQCDNDRRVJUCB-UHFFFAOYSA-N
MW352.68 g/mol
LogP2.64
Rot. Bonds4

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

2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide (PubChem CID 166940182) has the molecular formula C12H9ClF4N4O2 and a molecular weight of 352.68 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
PubChem CID166940182
Molecular FormulaC12H9ClF4N4O2
Molecular Weight352.68 g/mol
Exact Mass352.04
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide
SMILESCn1nc(C(F)(F)F)nc1NC(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C12H9ClF4N4O2/c1-21-11(19-10(20-21)12(15,16)17)18-9(22)5-23-8-3-2-6(14)4-7(8)13/h2-4H,5H2,1H3,(H,18,19,20,22)
InChIKeyVMQCDNDRRVJUCB-UHFFFAOYSA-N
XLogP2.64
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide (CID 166940182) is 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide is Cn1nc(C(F)(F)F)nc1NC(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
The InChIKey is VMQCDNDRRVJUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N4O2/c1-21-11(19-10(20-21)12(15,16)17)18-9(22)5-23-8-3-2-6(14)4-7(8)13/h2-4H,5H2,1H3,(H,18,19,20,22).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide?
2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide has a molecular weight of 352.68 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 166940182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).