N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H25ClN6OS — CID 55541014

About N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55541014) has the molecular formula C21H25ClN6OS and a molecular weight of 444.99 g/mol. Its IUPAC name is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55541014
• Molecular Formula: C21H25ClN6OS
• Molecular Weight: 444.99 g/mol
• Exact Mass: 444.15
• IUPAC Name: N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2C)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C21H25ClN6OS/c1-6-11-28-19(14-7-9-15(22)10-8-14)24-25-20(28)30-13-18(29)23-17-12-16(21(2,3)4)26-27(17)5/h6-10,12H,1,11,13H2,2-5H3,(H,23,29)
• InChIKey: RFAGTUWSAURQSK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.99
LogP ≤ 5	4.55
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 N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55541014) is N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2C)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RFAGTUWSAURQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6OS/c1-6-11-28-19(14-7-9-15(22)10-8-14)24-25-20(28)30-13-18(29)23-17-12-16(21(2,3)4)26-27(17)5/h6-10,12H,1,11,13H2,2-5H3,(H,23,29).

What are the key properties of N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.99 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55541014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).