4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide

C23H21N5O3S — CID 56517074

About 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide

4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide (PubChem CID 56517074) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide
• PubChem CID: 56517074
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide
• SMILES: Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)ccc1C(N)=O
• InChI: InChI=1S/C23H21N5O3S/c1-15-12-17(9-10-18(15)21(24)30)25-20(29)14-32-23-27-26-22(19-8-5-11-31-19)28(23)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H2,24,30)(H,25,29)
• InChIKey: NFCHHZXFADPFGB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide (CID 56517074) is 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide.

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

The canonical SMILES for 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide is Cc1cc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)ccc1C(N)=O.

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

The InChIKey is NFCHHZXFADPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-15-12-17(9-10-18(15)21(24)30)25-20(29)14-32-23-27-26-22(19-8-5-11-31-19)28(23)13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H2,24,30)(H,25,29).

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

4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide has a molecular weight of 447.52 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylbenzamide is sourced from PubChem (CID 56517074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).