5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

C21H18ClN5O2S — CID 35499397

About 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 35499397) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• PubChem CID: 35499397
• Molecular Formula: C21H18ClN5O2S
• Molecular Weight: 439.93 g/mol
• Exact Mass: 439.09
• IUPAC Name: 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
• SMILES: C=CCn1c(SCc2noc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC
• InChI: InChI=1S/C21H18ClN5O2S/c1-3-12-27-19(16-6-4-5-7-17(16)28-2)24-25-21(27)30-13-18-23-20(29-26-18)14-8-10-15(22)11-9-14/h3-11H,1,12-13H2,2H3
• InChIKey: YWDYLTLDLZSCHQ-UHFFFAOYSA-N
• XLogP: 5.14
• 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	439.93
LogP ≤ 5	5.14
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 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The IUPAC name of 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 35499397) is 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole.

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

The canonical SMILES for 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is C=CCn1c(SCc2noc(-c3ccc(Cl)cc3)n2)nnc1-c1ccccc1OC.

What is the InChIKey of 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole?

The InChIKey is YWDYLTLDLZSCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-3-12-27-19(16-6-4-5-7-17(16)28-2)24-25-21(27)30-13-18-23-20(29-26-18)14-8-10-15(22)11-9-14/h3-11H,1,12-13H2,2H3.

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

5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 439.93 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 35499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).