N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H17BrN4O2S — CID 55485023

About N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55485023) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55485023
• Molecular Formula: C17H17BrN4O2S
• Molecular Weight: 421.32 g/mol
• Exact Mass: 420.03
• IUPAC Name: N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(NC(=O)CSc1nncn1Cc1ccco1)c1ccc(Br)cc1
• InChI: InChI=1S/C17H17BrN4O2S/c1-12(13-4-6-14(18)7-5-13)20-16(23)10-25-17-21-19-11-22(17)9-15-3-2-8-24-15/h2-8,11-12H,9-10H2,1H3,(H,20,23)
• InChIKey: ZRNRBVFOVFHNJT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.32
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55485023) is N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nncn1Cc1ccco1)c1ccc(Br)cc1.

What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is ZRNRBVFOVFHNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-12(13-4-6-14(18)7-5-13)20-16(23)10-25-17-21-19-11-22(17)9-15-3-2-8-24-15/h2-8,11-12H,9-10H2,1H3,(H,20,23).

What are the key properties of N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.32 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)ethyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55485023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).