[(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea

C₁₆H₁₃N₉O — CID 71699921

About [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea

[(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea (PubChem CID 71699921) has the molecular formula C₁₆H₁₃N₉O and a molecular weight of 347.34 g/mol. Its IUPAC name is [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea.

Molecular Properties

• Compound Name: [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea
• PubChem CID: 71699921
• Molecular Formula: C₁₆H₁₃N₉O
• Molecular Weight: 347.34 g/mol
• Exact Mass: 347.12
• IUPAC Name: [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea
• SMILES: NC(=O)N/N=C/c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
• InChI: InChI=1S/C16H13N9O/c17-16(26)23-20-8-12-7-19-14-15(21-12)25(24-22-14)9-10-3-4-13-11(6-10)2-1-5-18-13/h1-8H,9H2,(H3,17,23,26)/b20-8+
• InChIKey: DWDLCIJZIZMMTR-DNTJNYDQSA-N
• XLogP: 0.82
• TPSA: 136.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.34
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea?

The IUPAC name of [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea (CID 71699921) is [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea.

What is the SMILES notation for [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea?

The canonical SMILES for [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea is NC(=O)N/N=C/c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1.

What is the InChIKey of [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea?

The InChIKey is DWDLCIJZIZMMTR-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H13N9O/c17-16(26)23-20-8-12-7-19-14-15(21-12)25(24-22-14)9-10-3-4-13-11(6-10)2-1-5-18-13/h1-8H,9H2,(H3,17,23,26)/b20-8+.

What are the key properties of [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea?

[(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea has a molecular weight of 347.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea is sourced from PubChem (CID 71699921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71699921 — identifiers, structure, computed properties (public domain)

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