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

C17H15FN4OS — CID 5086266

IUPACN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS/c18-13-6-8-14(9-7-13)22-15(20-21-17(22)24)11-19-16(23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H,21,24)
InChIKeyIYANAFBSJPSVFC-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.93
Rot. Bonds5

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

N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 5086266) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
PubChem CID5086266
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC NameN-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C17H15FN4OS/c18-13-6-8-14(9-7-13)22-15(20-21-17(22)24)11-19-16(23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H,21,24)
InChIKeyIYANAFBSJPSVFC-UHFFFAOYSA-N
XLogP2.93
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 5086266) is N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is O=C(Cc1ccccc1)NCc1n[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
The InChIKey is IYANAFBSJPSVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c18-13-6-8-14(9-7-13)22-15(20-21-17(22)24)11-19-16(23)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H,21,24).
What are the key properties of N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?
N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 342.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 5086266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).