N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

C36H34N6O5S — CID 3318896

About N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 3318896) has the molecular formula C36H34N6O5S and a molecular weight of 662.77 g/mol. Its IUPAC name is N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 3318896
• Molecular Formula: C36H34N6O5S
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.23
• IUPAC Name: N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3-c3ccccc3)C(c3cccc(OC)c3OC)C2)cc1
• InChI: InChI=1S/C36H34N6O5S/c1-45-27-19-17-24(18-20-27)29-21-30(28-15-10-16-31(46-2)34(28)47-3)42(40-29)33(43)23-48-36-39-38-32(41(36)26-13-8-5-9-14-26)22-37-35(44)25-11-6-4-7-12-25/h4-20,30H,21-23H2,1-3H3,(H,37,44)
• InChIKey: DRCRTJYRQSRAKJ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 3318896) is N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccccc4)n3-c3ccccc3)C(c3cccc(OC)c3OC)C2)cc1.

What is the InChIKey of N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is DRCRTJYRQSRAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O5S/c1-45-27-19-17-24(18-20-27)29-21-30(28-15-10-16-31(46-2)34(28)47-3)42(40-29)33(43)23-48-36-39-38-32(41(36)26-13-8-5-9-14-26)22-37-35(44)25-11-6-4-7-12-25/h4-20,30H,21-23H2,1-3H3,(H,37,44).

What are the key properties of N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide?

N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 662.77 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 3318896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).