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

C13H15FN4O3S — CID 87018816

IUPACN-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCCOc2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H15FN4O3S/c1-18-12(20)16-17-13(18)22-8-11(19)15-6-7-21-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,15,19)(H,16,20)
InChIKeyHOUSSKNAQNMIBY-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.53
Rot. Bonds7

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

N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 87018816) has the molecular formula C13H15FN4O3S and a molecular weight of 326.35 g/mol. Its IUPAC name is N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID87018816
Molecular FormulaC13H15FN4O3S
Molecular Weight326.35 g/mol
Exact Mass326.08
IUPAC NameN-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1c(SCC(=O)NCCOc2ccc(F)cc2)n[nH]c1=O
InChIInChI=1S/C13H15FN4O3S/c1-18-12(20)16-17-13(18)22-8-11(19)15-6-7-21-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,15,19)(H,16,20)
InChIKeyHOUSSKNAQNMIBY-UHFFFAOYSA-N
XLogP0.53
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 87018816) is N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1c(SCC(=O)NCCOc2ccc(F)cc2)n[nH]c1=O.
What is the InChIKey of N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HOUSSKNAQNMIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O3S/c1-18-12(20)16-17-13(18)22-8-11(19)15-6-7-21-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,15,19)(H,16,20).
What are the key properties of N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 326.35 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenoxy)ethyl]-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 87018816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).