N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C29H27N7O2S — CID 4505351

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4505351) has the molecular formula C29H27N7O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4505351
• Molecular Formula: C29H27N7O2S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.19
• IUPAC Name: N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)NN=Cc3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1
• InChI: InChI=1S/C29H27N7O2S/c1-20-26(21(2)36(34-20)24-12-8-5-9-13-24)18-30-31-27(37)19-39-29-33-32-28(22-14-16-25(38-3)17-15-22)35(29)23-10-6-4-7-11-23/h4-18H,19H2,1-3H3,(H,31,37)
• InChIKey: TUUDYTAQLMUURN-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 99.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4505351) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NN=Cc3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1.

What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is TUUDYTAQLMUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S/c1-20-26(21(2)36(34-20)24-12-8-5-9-13-24)18-30-31-27(37)19-39-29-33-32-28(22-14-16-25(38-3)17-15-22)35(29)23-10-6-4-7-11-23/h4-18H,19H2,1-3H3,(H,31,37).

What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 537.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4505351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).