(3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C23H25N3O3S — CID 41022843

About (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 41022843) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
• PubChem CID: 41022843
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
• SMILES: CCc1ccc(OCc2nnc(S[C@H]3CCOC3=O)n2[C@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C23H25N3O3S/c1-3-17-9-11-19(12-10-17)29-15-21-24-25-23(30-20-13-14-28-22(20)27)26(21)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20+/m1/s1
• InChIKey: UETTUTNSSMGCLI-UZLBHIALSA-N
• XLogP: 4.44
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?

The IUPAC name of (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 41022843) is (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

What is the SMILES notation for (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?

The canonical SMILES for (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is CCc1ccc(OCc2nnc(S[C@H]3CCOC3=O)n2[C@H](C)c2ccccc2)cc1.

What is the InChIKey of (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?

The InChIKey is UETTUTNSSMGCLI-UZLBHIALSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-17-9-11-19(12-10-17)29-15-21-24-25-23(30-20-13-14-28-22(20)27)26(21)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20+/m1/s1.

What are the key properties of (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?

(3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 423.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 41022843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).