N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide

C19H23FN4O2S — CID 46484083

About N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide

N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide (PubChem CID 46484083) has the molecular formula C19H23FN4O2S and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide
• PubChem CID: 46484083
• Molecular Formula: C19H23FN4O2S
• Molecular Weight: 390.48 g/mol
• Exact Mass: 390.15
• IUPAC Name: N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide
• SMILES: CCn1c(SCC(=O)c2ccc(CCNC(C)=O)c(F)c2)nnc1C1CC1
• InChI: InChI=1S/C19H23FN4O2S/c1-3-24-18(14-5-6-14)22-23-19(24)27-11-17(26)15-7-4-13(16(20)10-15)8-9-21-12(2)25/h4,7,10,14H,3,5-6,8-9,11H2,1-2H3,(H,21,25)
• InChIKey: GUUALPFYLFWRCI-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.48
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide (CID 46484083) is N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide is CCn1c(SCC(=O)c2ccc(CCNC(C)=O)c(F)c2)nnc1C1CC1.

What is the InChIKey of N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide?

The InChIKey is GUUALPFYLFWRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2S/c1-3-24-18(14-5-6-14)22-23-19(24)27-11-17(26)15-7-4-13(16(20)10-15)8-9-21-12(2)25/h4,7,10,14H,3,5-6,8-9,11H2,1-2H3,(H,21,25).

What are the key properties of N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide?

N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide has a molecular weight of 390.48 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-fluorophenyl]ethyl]acetamide is sourced from PubChem (CID 46484083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).