2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide

C18H21N7O3S — CID 17075969

About 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide (PubChem CID 17075969) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
• PubChem CID: 17075969
• Molecular Formula: C18H21N7O3S
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.14
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)o3)n2N)c(C)c1
• InChI: InChI=1S/C18H21N7O3S/c1-11-8-13(27-3)6-7-15(11)21-16(26)10-29-18-24-23-17(25(18)19)22-20-9-14-5-4-12(2)28-14/h4-9H,10,19H2,1-3H3,(H,21,26)(H,22,23)/b20-9+
• InChIKey: UWCJRNZHSFJRFQ-AWQFTUOYSA-N
• XLogP: 2.39
• TPSA: 132.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide (CID 17075969) is 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)o3)n2N)c(C)c1.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?

The InChIKey is UWCJRNZHSFJRFQ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-11-8-13(27-3)6-7-15(11)21-16(26)10-29-18-24-23-17(25(18)19)22-20-9-14-5-4-12(2)28-14/h4-9H,10,19H2,1-3H3,(H,21,26)(H,22,23)/b20-9+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide has a molecular weight of 415.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(5-methylfuran-2-yl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide is sourced from PubChem (CID 17075969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).