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

C13H15FN4O2S — CID 99804477

IUPACN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C13H15FN4O2S/c1-2-18-11(16-17-13(18)21)7-15-12(19)8-20-10-5-3-4-9(14)6-10/h3-6H,2,7-8H2,1H3,(H,15,19)(H,17,21)
InChIKeyQHUOENFZHJUUKF-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.79
Rot. Bonds6

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

N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide (PubChem CID 99804477) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
PubChem CID99804477
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC NameN-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide
SMILESCCn1c(CNC(=O)COc2cccc(F)c2)n[nH]c1=S
InChIInChI=1S/C13H15FN4O2S/c1-2-18-11(16-17-13(18)21)7-15-12(19)8-20-10-5-3-4-9(14)6-10/h3-6H,2,7-8H2,1H3,(H,15,19)(H,17,21)
InChIKeyQHUOENFZHJUUKF-UHFFFAOYSA-N
XLogP1.79
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.79
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

N-[(4-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)acetamide
CID 110780897
N-[(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 46896159
N-[[4-(2,6-diethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 4136576
N-[[4-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 3661891
2-(4-bromo-2-fluorophenoxy)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56561968
2-(3-fluorophenoxy)-N-pentylacetamide
CID 110756252
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
N-[(3-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)acetamide
CID 53288657
2-(3-fluorophenoxy)-N-prop-2-ynylacetamide
CID 9008020
N-[(4-ethylsulfanylphenyl)methyl]-2-(3-fluorophenoxy)acetamide
CID 110784568
1-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trifluorophenyl)urea
CID 71864258
2-(3-fluorophenoxy)-N-propan-2-ylacetamide
CID 60626005

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide?
The IUPAC name of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide (CID 99804477) is N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide.
What is the SMILES notation for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide?
The canonical SMILES for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide is CCn1c(CNC(=O)COc2cccc(F)c2)n[nH]c1=S.
What is the InChIKey of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide?
The InChIKey is QHUOENFZHJUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-2-18-11(16-17-13(18)21)7-15-12(19)8-20-10-5-3-4-9(14)6-10/h3-6H,2,7-8H2,1H3,(H,15,19)(H,17,21).
What are the key properties of N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide?
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide has a molecular weight of 310.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenoxy)acetamide is sourced from PubChem (CID 99804477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).