2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide

C22H17F3N4OS2 — CID 71006642

IUPAC2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide
SMILESO=C(Nc1ccccc1)C(Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H17F3N4OS2/c23-22(24,25)18(20(30)26-16-10-5-2-6-11-16)32-21-28-27-19(17-12-7-13-31-17)29(21)14-15-8-3-1-4-9-15/h1-13,18H,14H2,(H,26,30)
InChIKeyKVGGTQYHYRIQBP-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.72
Rot. Bonds7

About 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide

2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide (PubChem CID 71006642) has the molecular formula C22H17F3N4OS2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide
PubChem CID71006642
Molecular FormulaC22H17F3N4OS2
Molecular Weight474.53 g/mol
Exact Mass474.08
IUPAC Name2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide
SMILESO=C(Nc1ccccc1)C(Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C22H17F3N4OS2/c23-22(24,25)18(20(30)26-16-10-5-2-6-11-16)32-21-28-27-19(17-12-7-13-31-17)29(21)14-15-8-3-1-4-9-15/h1-13,18H,14H2,(H,26,30)
InChIKeyKVGGTQYHYRIQBP-UHFFFAOYSA-N
XLogP5.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide?
The IUPAC name of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide (CID 71006642) is 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide.
What is the SMILES notation for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide?
The canonical SMILES for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide is O=C(Nc1ccccc1)C(Sc1nnc(-c2cccs2)n1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide?
The InChIKey is KVGGTQYHYRIQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS2/c23-22(24,25)18(20(30)26-16-10-5-2-6-11-16)32-21-28-27-19(17-12-7-13-31-17)29(21)14-15-8-3-1-4-9-15/h1-13,18H,14H2,(H,26,30).
What are the key properties of 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide?
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide has a molecular weight of 474.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-3,3,3-trifluoro-N-phenylpropanamide is sourced from PubChem (CID 71006642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).