N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

C35H34N6O4S2 — CID 4231684

About N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide

N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (PubChem CID 4231684) has the molecular formula C35H34N6O4S2 and a molecular weight of 666.83 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• PubChem CID: 4231684
• Molecular Formula: C35H34N6O4S2
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.21
• IUPAC Name: N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)c3ccccc3OC)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(C)cc2)cc1
• InChI: InChI=1S/C35H34N6O4S2/c1-4-45-26-17-15-25(16-18-26)40-32(21-36-34(43)27-8-5-6-9-30(27)44-3)37-38-35(40)47-22-33(42)41-29(24-13-11-23(2)12-14-24)20-28(39-41)31-10-7-19-46-31/h5-19,29H,4,20-22H2,1-3H3,(H,36,43)
• InChIKey: ZPQRKXZAIWVKST-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 110.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide (CID 4231684) is N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide.

What is the SMILES notation for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is CCOc1ccc(-n2c(CNC(=O)c3ccccc3OC)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(C)cc2)cc1.

What is the InChIKey of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

The InChIKey is ZPQRKXZAIWVKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4S2/c1-4-45-26-17-15-25(16-18-26)40-32(21-36-34(43)27-8-5-6-9-30(27)44-3)37-38-35(40)47-22-33(42)41-29(24-13-11-23(2)12-14-24)20-28(39-41)31-10-7-19-46-31/h5-19,29H,4,20-22H2,1-3H3,(H,36,43).

What are the key properties of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide?

N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide has a molecular weight of 666.83 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 4231684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).