N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide

C25H21FN4O2S — CID 46235130

IUPACN-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESCCC(=O)c1nc(-c2ccccc2F)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1
InChIInChI=1S/C25H21FN4O2S/c1-2-22(31)24-28-25(20-10-6-7-11-21(20)26)30(29-24)18-14-12-17(13-15-18)27-23(32)16-33-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,27,32)
InChIKeyVGITUHVHJJZLKH-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.40
Rot. Bonds8

About N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide

N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide (PubChem CID 46235130) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
PubChem CID46235130
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC NameN-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide
SMILESCCC(=O)c1nc(-c2ccccc2F)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1
InChIInChI=1S/C25H21FN4O2S/c1-2-22(31)24-28-25(20-10-6-7-11-21(20)26)30(29-24)18-14-12-17(13-15-18)27-23(32)16-33-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,27,32)
InChIKeyVGITUHVHJJZLKH-UHFFFAOYSA-N
XLogP5.40
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide (CID 46235130) is N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide is CCC(=O)c1nc(-c2ccccc2F)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1.
What is the InChIKey of N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
The InChIKey is VGITUHVHJJZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-2-22(31)24-28-25(20-10-6-7-11-21(20)26)30(29-24)18-14-12-17(13-15-18)27-23(32)16-33-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,27,32).
What are the key properties of N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide?
N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide has a molecular weight of 460.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-fluorophenyl)-3-propanoyl-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 46235130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).