N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H25N5O2S — CID 51653413

About N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51653413) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 51653413
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C2CCCCC2)cc1
• InChI: InChI=1S/C24H25N5O2S/c1-31-21-13-9-18(10-14-21)23-27-28-24(29(23)20-5-3-2-4-6-20)32-16-22(30)26-19-11-7-17(15-25)8-12-19/h7-14,20H,2-6,16H2,1H3,(H,26,30)
• InChIKey: QZJCQVHXEQPHTN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51653413) is N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2C2CCCCC2)cc1.

What is the InChIKey of N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is QZJCQVHXEQPHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-31-21-13-9-18(10-14-21)23-27-28-24(29(23)20-5-3-2-4-6-20)32-16-22(30)26-19-11-7-17(15-25)8-12-19/h7-14,20H,2-6,16H2,1H3,(H,26,30).

What are the key properties of N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyanophenyl)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51653413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).