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

C16H15FN4OS2 — CID 17400764

IUPACN-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NCCc1cccc(F)c1
InChIInChI=1S/C16H15FN4OS2/c17-12-4-1-3-11(9-12)6-7-18-14(22)10-21-15(19-20-16(21)23)13-5-2-8-24-13/h1-5,8-9H,6-7,10H2,(H,18,22)(H,20,23)
InChIKeyZYVSOJXEHBNBJT-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.17
Rot. Bonds6

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

N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 17400764) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID17400764
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NCCc1cccc(F)c1
InChIInChI=1S/C16H15FN4OS2/c17-12-4-1-3-11(9-12)6-7-18-14(22)10-21-15(19-20-16(21)23)13-5-2-8-24-13/h1-5,8-9H,6-7,10H2,(H,18,22)(H,20,23)
InChIKeyZYVSOJXEHBNBJT-UHFFFAOYSA-N
XLogP3.17
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 17400764) is N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)NCCc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is ZYVSOJXEHBNBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS2/c17-12-4-1-3-11(9-12)6-7-18-14(22)10-21-15(19-20-16(21)23)13-5-2-8-24-13/h1-5,8-9H,6-7,10H2,(H,18,22)(H,20,23).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 362.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 17400764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).