N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide

C27H22N6O2S — CID 46787568

About N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide

N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide (PubChem CID 46787568) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 46787568
• Molecular Formula: C27H22N6O2S
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide
• SMILES: Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N(CC#N)c4ccccc4)nnc23)c1
• InChI: InChI=1S/C27H22N6O2S/c1-18-12-13-19(2)23(16-18)32-25(35)21-10-6-7-11-22(21)33-26(32)29-30-27(33)36-17-24(34)31(15-14-28)20-8-4-3-5-9-20/h3-13,16H,15,17H2,1-2H3
• InChIKey: BSLAHCSMIKYZKP-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 96.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide (CID 46787568) is N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)N(CC#N)c4ccccc4)nnc23)c1.

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

The InChIKey is BSLAHCSMIKYZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S/c1-18-12-13-19(2)23(16-18)32-25(35)21-10-6-7-11-22(21)33-26(32)29-30-27(33)36-17-24(34)31(15-14-28)20-8-4-3-5-9-20/h3-13,16H,15,17H2,1-2H3.

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

N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 494.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 46787568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).