2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide

C19H23N7OS — CID 55933445

About 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide

2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide (PubChem CID 55933445) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
• PubChem CID: 55933445
• Molecular Formula: C19H23N7OS
• Molecular Weight: 397.51 g/mol
• Exact Mass: 397.17
• IUPAC Name: 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
• SMILES: CC(C)c1ccc(-n2cnnc2SCC(=O)NCCNc2ncccn2)cc1
• InChI: InChI=1S/C19H23N7OS/c1-14(2)15-4-6-16(7-5-15)26-13-24-25-19(26)28-12-17(27)20-10-11-23-18-21-8-3-9-22-18/h3-9,13-14H,10-12H2,1-2H3,(H,20,27)(H,21,22,23)
• InChIKey: KMZOOXGXPODPQN-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.51
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?

The IUPAC name of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide (CID 55933445) is 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide.

What is the SMILES notation for 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?

The canonical SMILES for 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide is CC(C)c1ccc(-n2cnnc2SCC(=O)NCCNc2ncccn2)cc1.

What is the InChIKey of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?

The InChIKey is KMZOOXGXPODPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-14(2)15-4-6-16(7-5-15)26-13-24-25-19(26)28-12-17(27)20-10-11-23-18-21-8-3-9-22-18/h3-9,13-14H,10-12H2,1-2H3,(H,20,27)(H,21,22,23).

What are the key properties of 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide?

2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide has a molecular weight of 397.51 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 55933445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).