2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

C25H27F2N5O2S — CID 34772626

About 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide

2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (PubChem CID 34772626) has the molecular formula C25H27F2N5O2S and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
• PubChem CID: 34772626
• Molecular Formula: C25H27F2N5O2S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.19
• IUPAC Name: 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C25H27F2N5O2S/c1-5-12-32-23(16-6-8-17(9-7-16)25(2,3)4)30-31-24(32)35-15-22(34)28-14-21(33)29-18-10-11-19(26)20(27)13-18/h5-11,13H,1,12,14-15H2,2-4H3,(H,28,34)(H,29,33)
• InChIKey: OXNLODIVRXNMOX-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?

The IUPAC name of 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide (CID 34772626) is 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide.

What is the SMILES notation for 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?

The canonical SMILES for 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is C=CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?

The InChIKey is OXNLODIVRXNMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2S/c1-5-12-32-23(16-6-8-17(9-7-16)25(2,3)4)30-31-24(32)35-15-22(34)28-14-21(33)29-18-10-11-19(26)20(27)13-18/h5-11,13H,1,12,14-15H2,2-4H3,(H,28,34)(H,29,33).

What are the key properties of 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide?

2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 499.59 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 34772626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).