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]-2-phenylacetamide

C34H31FN6O3S2 — CID 3446035

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]-2-phenylacetamide

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]-2-phenylacetamide (PubChem CID 3446035) 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]-2-phenylacetamide.

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]-2-phenylacetamide
• PubChem CID: 3446035
• 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]-2-phenylacetamide
• SMILES: CCOc1ccc(-n2c(CNC(=O)Cc3ccccc3)nnc2SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H31FN6O3S2/c1-2-44-27-16-14-26(15-17-27)40-31(21-36-32(42)19-23-7-4-3-5-8-23)37-38-34(40)46-22-33(43)41-29(24-10-12-25(35)13-11-24)20-28(39-41)30-9-6-18-45-30/h3-18,29H,2,19-22H2,1H3,(H,36,42)
• InChIKey: CZDBJEZVWUJHTI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	6.20
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]-2-phenylacetamide?

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]-2-phenylacetamide (CID 3446035) 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]-2-phenylacetamide.

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]-2-phenylacetamide?

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]-2-phenylacetamide is CCOc1ccc(-n2c(CNC(=O)Cc3ccccc3)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]-2-phenylacetamide?

The InChIKey is CZDBJEZVWUJHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O3S2/c1-2-44-27-16-14-26(15-17-27)40-31(21-36-32(42)19-23-7-4-3-5-8-23)37-38-34(40)46-22-33(43)41-29(24-10-12-25(35)13-11-24)20-28(39-41)30-9-6-18-45-30/h3-18,29H,2,19-22H2,1H3,(H,36,42).

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]-2-phenylacetamide?

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]-2-phenylacetamide has a molecular weight of 654.79 g/mol, XLogP of 6.20, 12 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]-2-phenylacetamide is sourced from PubChem (CID 3446035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).