N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C25H25N5O3S — CID 34390297

About N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 34390297) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 34390297
• Molecular Formula: C25H25N5O3S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(Cc3ccc(OC)cc3)C3CC3)nnc12
• InChI: InChI=1S/C25H25N5O3S/c1-3-14-28-23(32)20-6-4-5-7-21(20)30-24(28)26-27-25(30)34-16-22(31)29(18-10-11-18)15-17-8-12-19(33-2)13-9-17/h3-9,12-13,18H,1,10-11,14-16H2,2H3
• InChIKey: AEEKUSONCDIUOP-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 34390297) is N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(Cc3ccc(OC)cc3)C3CC3)nnc12.

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

The InChIKey is AEEKUSONCDIUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-3-14-28-23(32)20-6-4-5-7-21(20)30-24(28)26-27-25(30)34-16-22(31)29(18-10-11-18)15-17-8-12-19(33-2)13-9-17/h3-9,12-13,18H,1,10-11,14-16H2,2H3.

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

N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 34390297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).