5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole

C19H17N5OS2 — CID 17445186

About 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole

5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 17445186) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
• PubChem CID: 17445186
• Molecular Formula: C19H17N5OS2
• Molecular Weight: 395.51 g/mol
• Exact Mass: 395.09
• IUPAC Name: 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
• SMILES: c1ccc(Cn2c(SCc3nc(-c4ccsc4)no3)nnc2C2CC2)cc1
• InChI: InChI=1S/C19H17N5OS2/c1-2-4-13(5-3-1)10-24-18(14-6-7-14)21-22-19(24)27-12-16-20-17(23-25-16)15-8-9-26-11-15/h1-5,8-9,11,14H,6-7,10,12H2
• InChIKey: ITZHKJKHFCGXPX-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 69.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole (CID 17445186) is 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is c1ccc(Cn2c(SCc3nc(-c4ccsc4)no3)nnc2C2CC2)cc1.

What is the InChIKey of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?

The InChIKey is ITZHKJKHFCGXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-2-4-13(5-3-1)10-24-18(14-6-7-14)21-22-19(24)27-12-16-20-17(23-25-16)15-8-9-26-11-15/h1-5,8-9,11,14H,6-7,10,12H2.

What are the key properties of 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole?

5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 395.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 17445186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).