1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C17H20BrN5O2S — CID 56543919

About 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 56543919) has the molecular formula C17H20BrN5O2S and a molecular weight of 438.35 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 56543919
• Molecular Formula: C17H20BrN5O2S
• Molecular Weight: 438.35 g/mol
• Exact Mass: 437.05
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCn1c(CNC(=O)C2CC(=O)N(c3ccc(Br)c(C)c3)C2)n[nH]c1=S
• InChI: InChI=1S/C17H20BrN5O2S/c1-3-22-14(20-21-17(22)26)8-19-16(25)11-7-15(24)23(9-11)12-4-5-13(18)10(2)6-12/h4-6,11H,3,7-9H2,1-2H3,(H,19,25)(H,21,26)
• InChIKey: HHCCBRUZGGANIJ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.35
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
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 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 56543919) is 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide is CCn1c(CNC(=O)C2CC(=O)N(c3ccc(Br)c(C)c3)C2)n[nH]c1=S.

What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is HHCCBRUZGGANIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2S/c1-3-22-14(20-21-17(22)26)8-19-16(25)11-7-15(24)23(9-11)12-4-5-13(18)10(2)6-12/h4-6,11H,3,7-9H2,1-2H3,(H,19,25)(H,21,26).

What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide?

1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 438.35 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 56543919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).