2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

C14H16BrFN4O2S — CID 56561968

IUPAC2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCCn1c(CCNC(=O)COc2ccc(Br)cc2F)n[nH]c1=S
InChIInChI=1S/C14H16BrFN4O2S/c1-2-20-12(18-19-14(20)23)5-6-17-13(21)8-22-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,23)
InChIKeyCEMZNEIYUKWFDL-UHFFFAOYSA-N
MW403.28 g/mol
LogP2.60
Rot. Bonds7

About 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 56561968) has the molecular formula C14H16BrFN4O2S and a molecular weight of 403.28 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID56561968
Molecular FormulaC14H16BrFN4O2S
Molecular Weight403.28 g/mol
Exact Mass402.02
IUPAC Name2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCCn1c(CCNC(=O)COc2ccc(Br)cc2F)n[nH]c1=S
InChIInChI=1S/C14H16BrFN4O2S/c1-2-20-12(18-19-14(20)23)5-6-17-13(21)8-22-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,23)
InChIKeyCEMZNEIYUKWFDL-UHFFFAOYSA-N
XLogP2.60
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56578314
4-bromo-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 56578408
2-(4-bromo-2-fluorophenoxy)-N-[2-(diethylamino)ethyl]acetamide
CID 78774023
2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylsulfanylacetamide
CID 99805831
3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 55948157
3-[(4-bromo-2-ethylphenoxy)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 53263767
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
CID 99804477
2-(4-bromo-2-fluorophenoxy)-N-(propylcarbamoyl)acetamide
CID 2522978
propan-2-yl 3-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]propanoate
CID 51256426
2-(4-bromo-2-fluorophenoxy)-N-(5-methyl-2-pyridinyl)acetamide
CID 46651554

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (CID 56561968) is 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is CCn1c(CCNC(=O)COc2ccc(Br)cc2F)n[nH]c1=S.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is CEMZNEIYUKWFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O2S/c1-2-20-12(18-19-14(20)23)5-6-17-13(21)8-22-11-4-3-9(15)7-10(11)16/h3-4,7H,2,5-6,8H2,1H3,(H,17,21)(H,19,23).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 403.28 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 56561968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).