5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole

C18H18ClN5O2S — CID 78850747

About 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole

5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole (PubChem CID 78850747) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole
• PubChem CID: 78850747
• Molecular Formula: C18H18ClN5O2S
• Molecular Weight: 403.90 g/mol
• Exact Mass: 403.09
• IUPAC Name: 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole
• SMILES: C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nc(C2CC2)no1
• InChI: InChI=1S/C18H18ClN5O2S/c1-2-9-24-15(10-25-14-7-5-13(19)6-8-14)21-22-18(24)27-11-16-20-17(23-26-16)12-3-4-12/h2,5-8,12H,1,3-4,9-11H2
• InChIKey: FEDXHTKQCFATAB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 78.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.90
LogP ≤ 5	4.25
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-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole?

The IUPAC name of 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole (CID 78850747) is 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole.

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

The canonical SMILES for 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1nc(C2CC2)no1.

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

The InChIKey is FEDXHTKQCFATAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-2-9-24-15(10-25-14-7-5-13(19)6-8-14)21-22-18(24)27-11-16-20-17(23-26-16)12-3-4-12/h2,5-8,12H,1,3-4,9-11H2.

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

5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 403.90 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 78850747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).