N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide

C26H26N4O3S — CID 2464780

About N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide

N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide (PubChem CID 2464780) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide
• PubChem CID: 2464780
• Molecular Formula: C26H26N4O3S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.17
• IUPAC Name: N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C26H26N4O3S/c1-18(2)15-24(32)27-21-12-10-20(11-13-21)22(31)17-34-26-29-28-25(23-9-6-14-33-23)30(26)16-19-7-4-3-5-8-19/h3-14,18H,15-17H2,1-2H3,(H,27,32)
• InChIKey: UWAYKCVUPSKEGX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide (CID 2464780) is N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1.

What is the InChIKey of N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide?

The InChIKey is UWAYKCVUPSKEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-18(2)15-24(32)27-21-12-10-20(11-13-21)22(31)17-34-26-29-28-25(23-9-6-14-33-23)30(26)16-19-7-4-3-5-8-19/h3-14,18H,15-17H2,1-2H3,(H,27,32).

What are the key properties of N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide?

N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide has a molecular weight of 474.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 2464780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).