N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide

C33H29N5O2S — CID 54725508

About N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide

N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide (PubChem CID 54725508) has the molecular formula C33H29N5O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide.

Molecular Properties

• Compound Name: N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide
• PubChem CID: 54725508
• Molecular Formula: C33H29N5O2S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide
• SMILES: Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(O)=C(C#N)C(=O)NCc2ccccc2)c(C)c1
• InChI: InChI=1S/C33H29N5O2S/c1-22-15-16-29(23(2)17-22)38-31(18-26-13-8-12-25-11-6-7-14-27(25)26)36-37-33(38)41-21-30(39)28(19-34)32(40)35-20-24-9-4-3-5-10-24/h3-17,39H,18,20-21H2,1-2H3,(H,35,40)
• InChIKey: BNPDJDIHTWQAQZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide?

The IUPAC name of N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide (CID 54725508) is N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide.

What is the SMILES notation for N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide?

The canonical SMILES for N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide is Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(O)=C(C#N)C(=O)NCc2ccccc2)c(C)c1.

What is the InChIKey of N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide?

The InChIKey is BNPDJDIHTWQAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O2S/c1-22-15-16-29(23(2)17-22)38-31(18-26-13-8-12-25-11-6-7-14-27(25)26)36-37-33(38)41-21-30(39)28(19-34)32(40)35-20-24-9-4-3-5-10-24/h3-17,39H,18,20-21H2,1-2H3,(H,35,40).

What are the key properties of N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide?

N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide has a molecular weight of 559.70 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-cyano-4-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxybut-2-enamide is sourced from PubChem (CID 54725508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).