2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

C26H26N6OS — CID 42971876

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 42971876) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
• PubChem CID: 42971876
• Molecular Formula: C26H26N6OS
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.19
• IUPAC Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)nnc1C1CC1
• InChI: InChI=1S/C26H26N6OS/c1-3-15-31-25(20-13-14-20)28-29-26(31)34-17-24(33)27-23-16-22(19-11-9-18(2)10-12-19)30-32(23)21-7-5-4-6-8-21/h3-12,16,20H,1,13-15,17H2,2H3,(H,27,33)
• InChIKey: SWTBIQNVWPAUEW-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?

The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide (CID 42971876) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide.

What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?

The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is C=CCn1c(SCC(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)nnc1C1CC1.

What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?

The InChIKey is SWTBIQNVWPAUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c1-3-15-31-25(20-13-14-20)28-29-26(31)34-17-24(33)27-23-16-22(19-11-9-18(2)10-12-19)30-32(23)21-7-5-4-6-8-21/h3-12,16,20H,1,13-15,17H2,2H3,(H,27,33).

What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide?

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 470.60 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 42971876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).