N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide

C20H22N4O2S — CID 90541736

About N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide (PubChem CID 90541736) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
• PubChem CID: 90541736
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
• InChI: InChI=1S/C20H22N4O2S/c25-18(11-8-15-5-2-1-3-6-15)21-12-13-23-20(26)24(16-9-10-16)19(22-23)17-7-4-14-27-17/h1-7,14,16H,8-13H2,(H,21,25)
• InChIKey: LCFYOTGIGAMRLD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide?

The IUPAC name of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide (CID 90541736) is N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O.

What is the InChIKey of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide?

The InChIKey is LCFYOTGIGAMRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-18(11-8-15-5-2-1-3-6-15)21-12-13-23-20(26)24(16-9-10-16)19(22-23)17-7-4-14-27-17/h1-7,14,16H,8-13H2,(H,21,25).

What are the key properties of N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide?

N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide has a molecular weight of 382.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 90541736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).