1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one

C19H27N5O2S — CID 47503100

About 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one

1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one (PubChem CID 47503100) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one
• PubChem CID: 47503100
• Molecular Formula: C19H27N5O2S
• Molecular Weight: 389.53 g/mol
• Exact Mass: 389.19
• IUPAC Name: 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one
• SMILES: CC(C)c1ccc(OCc2nnc(SCCCN3CCCC3=O)n2N)cc1
• InChI: InChI=1S/C19H27N5O2S/c1-14(2)15-6-8-16(9-7-15)26-13-17-21-22-19(24(17)20)27-12-4-11-23-10-3-5-18(23)25/h6-9,14H,3-5,10-13,20H2,1-2H3
• InChIKey: LAGYZCRHYNDENT-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one (CID 47503100) is 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one is CC(C)c1ccc(OCc2nnc(SCCCN3CCCC3=O)n2N)cc1.

What is the InChIKey of 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one?

The InChIKey is LAGYZCRHYNDENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-14(2)15-6-8-16(9-7-15)26-13-17-21-22-19(24(17)20)27-12-4-11-23-10-3-5-18(23)25/h6-9,14H,3-5,10-13,20H2,1-2H3.

What are the key properties of 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one?

1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one has a molecular weight of 389.53 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-amino-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 47503100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).