N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C19H25N5O2S — CID 7685014

About N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 7685014) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 7685014
• Molecular Formula: C19H25N5O2S
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.17
• IUPAC Name: N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CCCCNC(=O)CSc1nnc2n(CCCC)c(=O)c3ccccc3n12
• InChI: InChI=1S/C19H25N5O2S/c1-3-5-11-20-16(25)13-27-19-22-21-18-23(12-6-4-2)17(26)14-9-7-8-10-15(14)24(18)19/h7-10H,3-6,11-13H2,1-2H3,(H,20,25)
• InChIKey: HCCHPXNVSHKGJC-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 81.29 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	387.51
LogP ≤ 5	2.85
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 N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 7685014) is N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCCNC(=O)CSc1nnc2n(CCCC)c(=O)c3ccccc3n12.

What is the InChIKey of N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is HCCHPXNVSHKGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-3-5-11-20-16(25)13-27-19-22-21-18-23(12-6-4-2)17(26)14-9-7-8-10-15(14)24(18)19/h7-10H,3-6,11-13H2,1-2H3,(H,20,25).

What are the key properties of N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 387.51 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 7685014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).