N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide

C32H30N4O5 — CID 135340220

About N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide

N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide (PubChem CID 135340220) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide
• PubChem CID: 135340220
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide
• SMILES: COc1cccc(OC)c1-n1c(CN(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)nnc1-c1ccc(C)o1
• InChI: InChI=1S/C32H30N4O5/c1-20-9-14-23(15-10-20)31(37)35(32(38)24-16-11-21(2)12-17-24)19-28-33-34-30(27-18-13-22(3)41-27)36(28)29-25(39-4)7-6-8-26(29)40-5/h6-18H,19H2,1-5H3
• InChIKey: NNRNCRMIFCEXDX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 99.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide?

The IUPAC name of N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide (CID 135340220) is N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide.

What is the SMILES notation for N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide?

The canonical SMILES for N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide is COc1cccc(OC)c1-n1c(CN(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)nnc1-c1ccc(C)o1.

What is the InChIKey of N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide?

The InChIKey is NNRNCRMIFCEXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-20-9-14-23(15-10-20)31(37)35(32(38)24-16-11-21(2)12-17-24)19-28-33-34-30(27-18-13-22(3)41-27)36(28)29-25(39-4)7-6-8-26(29)40-5/h6-18H,19H2,1-5H3.

What are the key properties of N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide?

N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide has a molecular weight of 550.62 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-4-methyl-N-(4-methylbenzoyl)benzamide is sourced from PubChem (CID 135340220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).