(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C27H25FN4OS — CID 26288000

About (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 26288000) has the molecular formula C27H25FN4OS and a molecular weight of 472.59 g/mol. Its IUPAC name is (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 26288000
• Molecular Formula: C27H25FN4OS
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.17
• IUPAC Name: (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C[C@@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H25FN4OS/c1-20(34-27-29-25(30-31-27)17-14-21-12-15-24(28)16-13-21)26(33)32(18-22-8-4-2-5-9-22)19-23-10-6-3-7-11-23/h2-17,20H,18-19H2,1H3,(H,29,30,31)/b17-14+/t20-/m1/s1
• InChIKey: OGCDFRKLRWZFMB-BBKFTCMMSA-N
• XLogP: 5.82
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 26288000) is (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(/C=C/c2ccc(F)cc2)n1)C(=O)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is OGCDFRKLRWZFMB-BBKFTCMMSA-N. The full InChI is InChI=1S/C27H25FN4OS/c1-20(34-27-29-25(30-31-27)17-14-21-12-15-24(28)16-13-21)26(33)32(18-22-8-4-2-5-9-22)19-23-10-6-3-7-11-23/h2-17,20H,18-19H2,1H3,(H,29,30,31)/b17-14+/t20-/m1/s1.

What are the key properties of (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?

(2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 472.59 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N,N-dibenzyl-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 26288000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).