N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide

C21H22BrFN4O2S — CID 55580790

About N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide

N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide (PubChem CID 55580790) has the molecular formula C21H22BrFN4O2S and a molecular weight of 493.40 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
• PubChem CID: 55580790
• Molecular Formula: C21H22BrFN4O2S
• Molecular Weight: 493.40 g/mol
• Exact Mass: 492.06
• IUPAC Name: N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cc(Br)ccc2F)cc1
• InChI: InChI=1S/C21H22BrFN4O2S/c1-3-29-17-7-4-14(5-8-17)20-24-25-21(30)27(20)11-10-19(28)26(2)13-15-12-16(22)6-9-18(15)23/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,30)
• InChIKey: ZAPJLMRYTHTCBA-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.40
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide (CID 55580790) is N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide.

What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2cc(Br)ccc2F)cc1.

What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

The InChIKey is ZAPJLMRYTHTCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O2S/c1-3-29-17-7-4-14(5-8-17)20-24-25-21(30)27(20)11-10-19(28)26(2)13-15-12-16(22)6-9-18(15)23/h4-9,12H,3,10-11,13H2,1-2H3,(H,25,30).

What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide?

N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide has a molecular weight of 493.40 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 55580790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).