2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

C20H24N6O3S — CID 55866037

About 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (PubChem CID 55866037) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• PubChem CID: 55866037
• Molecular Formula: C20H24N6O3S
• Molecular Weight: 428.52 g/mol
• Exact Mass: 428.16
• IUPAC Name: 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
• SMILES: CCCCc1c(C)nc2nc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)nn2c1C
• InChI: InChI=1S/C20H24N6O3S/c1-5-6-7-17-12(2)21-19-23-20(24-25(19)13(17)3)30-14(4)18(27)22-15-8-10-16(11-9-15)26(28)29/h8-11,14H,5-7H2,1-4H3,(H,22,27)
• InChIKey: HWNVCKFHEGEZFB-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The IUPAC name of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide (CID 55866037) is 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide.

What is the SMILES notation for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The canonical SMILES for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is CCCCc1c(C)nc2nc(SC(C)C(=O)Nc3ccc([N+](=O)[O-])cc3)nn2c1C.

What is the InChIKey of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

The InChIKey is HWNVCKFHEGEZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-5-6-7-17-12(2)21-19-23-20(24-25(19)13(17)3)30-14(4)18(27)22-15-8-10-16(11-9-15)26(28)29/h8-11,14H,5-7H2,1-4H3,(H,22,27).

What are the key properties of 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide?

2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide has a molecular weight of 428.52 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 55866037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).