[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone

C17H23N5O — CID 95550344

About [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone

[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone (PubChem CID 95550344) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
• PubChem CID: 95550344
• Molecular Formula: C17H23N5O
• Molecular Weight: 313.41 g/mol
• Exact Mass: 313.19
• IUPAC Name: [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone
• SMILES: CCCC[C@H]1C=CCN1C(=O)c1cc(C(C)C)n2ncnc2n1
• InChI: InChI=1S/C17H23N5O/c1-4-5-7-13-8-6-9-21(13)16(23)14-10-15(12(2)3)22-17(20-14)18-11-19-22/h6,8,10-13H,4-5,7,9H2,1-3H3/t13-/m0/s1
• InChIKey: YSOZBMHUIRLFQX-ZDUSSCGKSA-N
• XLogP: 2.82
• TPSA: 63.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.41
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?

The IUPAC name of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone (CID 95550344) is [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone.

What is the SMILES notation for [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?

The canonical SMILES for [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone is CCCC[C@H]1C=CCN1C(=O)c1cc(C(C)C)n2ncnc2n1.

What is the InChIKey of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?

The InChIKey is YSOZBMHUIRLFQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O/c1-4-5-7-13-8-6-9-21(13)16(23)14-10-15(12(2)3)22-17(20-14)18-11-19-22/h6,8,10-13H,4-5,7,9H2,1-3H3/t13-/m0/s1.

What are the key properties of [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone?

[(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone has a molecular weight of 313.41 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-butyl-2,5-dihydropyrrol-1-yl]-(7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methanone is sourced from PubChem (CID 95550344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).