2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole

C22H21N5O2S — CID 7629997

About 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole

2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 7629997) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
• PubChem CID: 7629997
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
• SMILES: C=CCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C22H21N5O2S/c1-4-14-27-19(16-10-12-18(28-3)13-11-16)23-26-22(27)30-15(2)20-24-25-21(29-20)17-8-6-5-7-9-17/h4-13,15H,1,14H2,2-3H3/t15-/m0/s1
• InChIKey: LFILOTOKMMVJQO-HNNXBMFYSA-N
• XLogP: 5.04
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

The IUPAC name of 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole (CID 7629997) is 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is C=CCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nnc1-c1ccc(OC)cc1.

What is the InChIKey of 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

The InChIKey is LFILOTOKMMVJQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-4-14-27-19(16-10-12-18(28-3)13-11-16)23-26-22(27)30-15(2)20-24-25-21(29-20)17-8-6-5-7-9-17/h4-13,15H,1,14H2,2-3H3/t15-/m0/s1.

What are the key properties of 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole?

2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 419.51 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 7629997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).