2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide

C21H28N5OS+ — CID 8649923

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide (PubChem CID 8649923) has the molecular formula C21H28N5OS+ and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
• PubChem CID: 8649923
• Molecular Formula: C21H28N5OS+
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.20
• IUPAC Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide
• SMILES: O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(C[NH+]2CCCC2)cc1
• InChI: InChI=1S/C21H27N5OS/c27-19(22-17-7-3-15(4-8-17)13-25-11-1-2-12-25)14-28-21-24-23-20(16-5-6-16)26(21)18-9-10-18/h3-4,7-8,16,18H,1-2,5-6,9-14H2,(H,22,27)/p+1
• InChIKey: LCUZFBDJYIZNKZ-UHFFFAOYSA-O
• XLogP: 2.40
• TPSA: 64.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?

The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide (CID 8649923) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?

The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide is O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(C[NH+]2CCCC2)cc1.

What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?

The InChIKey is LCUZFBDJYIZNKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N5OS/c27-19(22-17-7-3-15(4-8-17)13-25-11-1-2-12-25)14-28-21-24-23-20(16-5-6-16)26(21)18-9-10-18/h3-4,7-8,16,18H,1-2,5-6,9-14H2,(H,22,27)/p+1.

What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide?

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide has a molecular weight of 398.56 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 8649923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).