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

C15H13FN4OS2 — CID 17463767

IUPACN-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN4OS2/c16-11-5-3-10(4-6-11)8-17-13(21)9-20-14(18-19-15(20)22)12-2-1-7-23-12/h1-7H,8-9H2,(H,17,21)(H,19,22)
InChIKeyYWJYKIXYAXPGFL-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.12
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 17463767) has the molecular formula C15H13FN4OS2 and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
PubChem CID17463767
Molecular FormulaC15H13FN4OS2
Molecular Weight348.43 g/mol
Exact Mass348.05
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H13FN4OS2/c16-11-5-3-10(4-6-11)8-17-13(21)9-20-14(18-19-15(20)22)12-2-1-7-23-12/h1-7H,8-9H2,(H,17,21)(H,19,22)
InChIKeyYWJYKIXYAXPGFL-UHFFFAOYSA-N
XLogP3.12
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.12
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-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide (CID 17463767) is N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is O=C(Cn1c(-c2cccs2)n[nH]c1=S)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
The InChIKey is YWJYKIXYAXPGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4OS2/c16-11-5-3-10(4-6-11)8-17-13(21)9-20-14(18-19-15(20)22)12-2-1-7-23-12/h1-7H,8-9H2,(H,17,21)(H,19,22).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 348.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 17463767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).