2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide

C24H27ClN6OS — CID 5119546

About 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide

2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide (PubChem CID 5119546) has the molecular formula C24H27ClN6OS and a molecular weight of 483.04 g/mol. Its IUPAC name is 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide
• PubChem CID: 5119546
• Molecular Formula: C24H27ClN6OS
• Molecular Weight: 483.04 g/mol
• Exact Mass: 482.17
• IUPAC Name: 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide
• SMILES: Cc1cc(Cl)ccc1NCc1nnc(SCC(=O)NN=C2CCCCC2)n1-c1ccccc1
• InChI: InChI=1S/C24H27ClN6OS/c1-17-14-18(25)12-13-21(17)26-15-22-28-30-24(31(22)20-10-6-3-7-11-20)33-16-23(32)29-27-19-8-4-2-5-9-19/h3,6-7,10-14,26H,2,4-5,8-9,15-16H2,1H3,(H,29,32)
• InChIKey: MFCCHVGPZBUBPX-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide?

The IUPAC name of 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide (CID 5119546) is 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide.

What is the SMILES notation for 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide?

The canonical SMILES for 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide is Cc1cc(Cl)ccc1NCc1nnc(SCC(=O)NN=C2CCCCC2)n1-c1ccccc1.

What is the InChIKey of 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide?

The InChIKey is MFCCHVGPZBUBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6OS/c1-17-14-18(25)12-13-21(17)26-15-22-28-30-24(31(22)20-10-6-3-7-11-20)33-16-23(32)29-27-19-8-4-2-5-9-19/h3,6-7,10-14,26H,2,4-5,8-9,15-16H2,1H3,(H,29,32).

What are the key properties of 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide?

2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide has a molecular weight of 483.04 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylideneamino)acetamide is sourced from PubChem (CID 5119546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).