5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C22H30N6S — CID 9172283

About 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 9172283) has the molecular formula C22H30N6S and a molecular weight of 410.59 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

• Compound Name: 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
• PubChem CID: 9172283
• Molecular Formula: C22H30N6S
• Molecular Weight: 410.59 g/mol
• Exact Mass: 410.23
• IUPAC Name: 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
• SMILES: Cc1cc(C)n2c(=S)n(CN3CCN(Cc4ccc(C(C)C)cc4)CC3)nc2n1
• InChI: InChI=1S/C22H30N6S/c1-16(2)20-7-5-19(6-8-20)14-25-9-11-26(12-10-25)15-27-22(29)28-18(4)13-17(3)23-21(28)24-27/h5-8,13,16H,9-12,14-15H2,1-4H3
• InChIKey: YRJXDWUCBJDBTR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 41.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

The IUPAC name of 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 9172283) is 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

What is the SMILES notation for 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

The canonical SMILES for 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is Cc1cc(C)n2c(=S)n(CN3CCN(Cc4ccc(C(C)C)cc4)CC3)nc2n1.

What is the InChIKey of 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

The InChIKey is YRJXDWUCBJDBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6S/c1-16(2)20-7-5-19(6-8-20)14-25-9-11-26(12-10-25)15-27-22(29)28-18(4)13-17(3)23-21(28)24-27/h5-8,13,16H,9-12,14-15H2,1-4H3.

What are the key properties of 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?

5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 410.59 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 9172283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).