2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

C11H6Cl3F3N4O2 — CID 46548915

IUPAC2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H6Cl3F3N4O2/c12-4-1-6(14)7(2-5(4)13)23-3-8(22)18-10-19-9(20-21-10)11(15,16)17/h1-2H,3H2,(H2,18,19,20,21,22)
InChIKeyOWKLOHQBLWYOSG-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.80
Rot. Bonds4

About 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 46548915) has the molecular formula C11H6Cl3F3N4O2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID46548915
Molecular FormulaC11H6Cl3F3N4O2
Molecular Weight389.55 g/mol
Exact Mass387.95
IUPAC Name2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C11H6Cl3F3N4O2/c12-4-1-6(14)7(2-5(4)13)23-3-8(22)18-10-19-9(20-21-10)11(15,16)17/h1-2H,3H2,(H2,18,19,20,21,22)
InChIKeyOWKLOHQBLWYOSG-UHFFFAOYSA-N
XLogP3.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5,6-trichloro-2-pyridinyl)oxy]-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 166940160
2-(2-bromo-4-fluorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 43022536
2-(2-methoxyphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 36579720
2-(2,4,5-trichlorophenoxy)-N-(2,2,2-trifluoroethoxy)acetamide
CID 81340218
2-(1-methylindol-4-yl)oxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 91821588
4-(4-chloro-2-methylphenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]butanamide
CID 36579604
2,5-dichloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]thiophene-3-carboxamide
CID 36579905
2-ethoxy-N-[2-oxo-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]ethyl]benzamide
CID 43061330
3,5-dimethyl-N-[2-oxo-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]ethyl]benzamide
CID 36580103
2-chloro-N-[3-oxo-1-phenyl-3-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]propyl]benzamide
CID 42945287
4-amino-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pentanamide
CID 120558788
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]octanamide
CID 78805803

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 46548915) is 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is OWKLOHQBLWYOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl3F3N4O2/c12-4-1-6(14)7(2-5(4)13)23-3-8(22)18-10-19-9(20-21-10)11(15,16)17/h1-2H,3H2,(H2,18,19,20,21,22).
What are the key properties of 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 389.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 46548915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).