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

C34H31FN6O3S2 — CID 3399625

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

N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 3399625) has the molecular formula C34H31FN6O3S2 and a molecular weight of 654.79 g/mol. Its IUPAC name is N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
• PubChem CID: 3399625
• Molecular Formula: C34H31FN6O3S2
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.19
• IUPAC Name: N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)c3cccc(C)c3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H31FN6O3S2/c1-3-44-27-15-13-26(14-16-27)40-31(20-36-33(43)24-7-4-6-22(2)18-24)37-38-34(40)46-21-32(42)41-29(23-9-11-25(35)12-10-23)19-28(39-41)30-8-5-17-45-30/h4-18,29H,3,19-21H2,1-2H3,(H,36,43)
• InChIKey: HSFJKMJICGHMLA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 3399625) is N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

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

The canonical SMILES for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCOc1ccc(-n2c(CNC(=O)c3cccc(C)c3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1.

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

The InChIKey is HSFJKMJICGHMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3S2/c1-3-44-27-15-13-26(14-16-27)40-31(20-36-33(43)24-7-4-6-22(2)18-24)37-38-34(40)46-21-32(42)41-29(23-9-11-25(35)12-10-23)19-28(39-41)30-8-5-17-45-30/h4-18,29H,3,19-21H2,1-2H3,(H,36,43).

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

N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 654.79 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 3399625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).