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

C11H7ClF4N4O2S — CID 163863213

IUPAC2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESO=C(COc1ccc(F)cc1Cl)Nc1nc(SC(F)(F)F)n[nH]1
InChIInChI=1S/C11H7ClF4N4O2S/c12-6-3-5(13)1-2-7(6)22-4-8(21)17-9-18-10(20-19-9)23-11(14,15)16/h1-3H,4H2,(H2,17,18,19,20,21)
InChIKeyPEJHKQXDDDHISU-UHFFFAOYSA-N
MW370.72 g/mol
LogP3.23
Rot. Bonds5

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

2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 163863213) has the molecular formula C11H7ClF4N4O2S and a molecular weight of 370.72 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID163863213
Molecular FormulaC11H7ClF4N4O2S
Molecular Weight370.72 g/mol
Exact Mass369.99
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
SMILESO=C(COc1ccc(F)cc1Cl)Nc1nc(SC(F)(F)F)n[nH]1
InChIInChI=1S/C11H7ClF4N4O2S/c12-6-3-5(13)1-2-7(6)22-4-8(21)17-9-18-10(20-19-9)23-11(14,15)16/h1-3H,4H2,(H2,17,18,19,20,21)
InChIKeyPEJHKQXDDDHISU-UHFFFAOYSA-N
XLogP3.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104817403
2-(2-chloro-4-fluorophenoxy)-N-(2,5-difluorophenyl)acetamide
CID 30273064
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 9428452
2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 3818760
2-(2-chloro-4-fluorophenoxy)-N-(4-methylphenyl)acetamide
CID 9402450
2-(2-chloro-4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 9427637
N-(4-amino-2-chlorophenyl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 60970761
N-(3-acetamidophenyl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 17172943
2-(2-chloro-4-fluorophenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636624
2-(2-chloro-4-fluorophenoxy)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 30267448
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
2-(2,4-difluorophenoxy)-N-(1H-imidazol-2-yl)acetamide
CID 60967966

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide (CID 163863213) is 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is O=C(COc1ccc(F)cc1Cl)Nc1nc(SC(F)(F)F)n[nH]1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is PEJHKQXDDDHISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4N4O2S/c12-6-3-5(13)1-2-7(6)22-4-8(21)17-9-18-10(20-19-9)23-11(14,15)16/h1-3H,4H2,(H2,17,18,19,20,21).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide?
2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 370.72 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-[3-(trifluoromethylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 163863213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).