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

C16H13N9O — CID 71699921

IUPAC[(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=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+
InChIKeyDWDLCIJZIZMMTR-DNTJNYDQSA-N
MW347.34 g/mol
LogP0.82
Rot. Bonds4

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 CID71699921
Molecular FormulaC16H13N9O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[(E)-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]methylideneamino]urea
SMILESNC(=O)N/N=C/c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1
InChIInChI=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+
InChIKeyDWDLCIJZIZMMTR-DNTJNYDQSA-N
XLogP0.82
TPSA136.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).