N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

C21H30N4O3S — CID 56548263

About N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (PubChem CID 56548263) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• PubChem CID: 56548263
• Molecular Formula: C21H30N4O3S
• Molecular Weight: 418.56 g/mol
• Exact Mass: 418.20
• IUPAC Name: N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
• SMILES: CCCc1n[nH]c(=S)n1CC(=O)NCC1(c2cc(C)ccc2OC)CCOCC1
• InChI: InChI=1S/C21H30N4O3S/c1-4-5-18-23-24-20(29)25(18)13-19(26)22-14-21(8-10-28-11-9-21)16-12-15(2)6-7-17(16)27-3/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,26)(H,24,29)
• InChIKey: UFDZBXULFSOCFX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 81.17 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	418.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide (CID 56548263) is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide.

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

The canonical SMILES for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is CCCc1n[nH]c(=S)n1CC(=O)NCC1(c2cc(C)ccc2OC)CCOCC1.

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

The InChIKey is UFDZBXULFSOCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-4-5-18-23-24-20(29)25(18)13-19(26)22-14-21(8-10-28-11-9-21)16-12-15(2)6-7-17(16)27-3/h6-7,12H,4-5,8-11,13-14H2,1-3H3,(H,22,26)(H,24,29).

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

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide has a molecular weight of 418.56 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide is sourced from PubChem (CID 56548263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).