N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C21H21N5O2S — CID 55959463

About N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 55959463) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• PubChem CID: 55959463
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(OCCCC#N)c2)cc1
• InChI: InChI=1S/C21H21N5O2S/c1-15-7-9-16(10-8-15)20-24-25-21(29)26(20)14-19(27)23-17-5-4-6-18(13-17)28-12-3-2-11-22/h4-10,13H,2-3,12,14H2,1H3,(H,23,27)(H,25,29)
• InChIKey: LPVWVWRAGVEWTA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 95.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 55959463) is N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2cccc(OCCCC#N)c2)cc1.

What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

The InChIKey is LPVWVWRAGVEWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-15-7-9-16(10-8-15)20-24-25-21(29)26(20)14-19(27)23-17-5-4-6-18(13-17)28-12-3-2-11-22/h4-10,13H,2-3,12,14H2,1H3,(H,23,27)(H,25,29).

What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?

N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-cyanopropoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 55959463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).