3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

C18H20N8O4S2 — CID 16729277

About 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid

3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 16729277) has the molecular formula C18H20N8O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 16729277
• Molecular Formula: C18H20N8O4S2
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.10
• IUPAC Name: 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1
• InChI: InChI=1S/C18H20N8O4S2/c19-22-14(27)10-32-18-24-23-13(26(18)25-16(30)11-4-2-1-3-5-11)8-12-9-31-17(21-12)20-7-6-15(28)29/h1-5,9H,6-8,10,19H2,(H,20,21)(H,22,27)(H,25,30)(H,28,29)
• InChIKey: HZGBRSQWJMBAES-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 177.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid (CID 16729277) is 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is NNC(=O)CSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccccc1.

What is the InChIKey of 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is HZGBRSQWJMBAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O4S2/c19-22-14(27)10-32-18-24-23-13(26(18)25-16(30)11-4-2-1-3-5-11)8-12-9-31-17(21-12)20-7-6-15(28)29/h1-5,9H,6-8,10,19H2,(H,20,21)(H,22,27)(H,25,30)(H,28,29).

What are the key properties of 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid?

3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 476.54 g/mol, XLogP of 0.68, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-benzamido-5-(2-hydrazinyl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 16729277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).