6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline

C23H15N7 — CID 59216341

IUPAC6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline
SMILES[C-]#[N+]c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1
InChIInChI=1S/C23H15N7/c1-24-18-7-4-15(5-8-18)20-14-26-22-28-27-21(30(22)29-20)23(10-11-23)17-6-9-19-16(13-17)3-2-12-25-19/h2-9,12-14H,10-11H2
InChIKeyFPHHFCVKHAZOKK-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.37
Rot. Bonds3

About 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline

6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline (PubChem CID 59216341) has the molecular formula C23H15N7 and a molecular weight of 389.42 g/mol. Its IUPAC name is 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline.

Molecular Properties

Compound Name6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline
PubChem CID59216341
Molecular FormulaC23H15N7
Molecular Weight389.42 g/mol
Exact Mass389.14
IUPAC Name6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline
SMILES[C-]#[N+]c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1
InChIInChI=1S/C23H15N7/c1-24-18-7-4-15(5-8-18)20-14-26-22-28-27-21(30(22)29-20)23(10-11-23)17-6-9-19-16(13-17)3-2-12-25-19/h2-9,12-14H,10-11H2
InChIKeyFPHHFCVKHAZOKK-UHFFFAOYSA-N
XLogP4.37
TPSA73.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline?
The IUPAC name of 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline (CID 59216341) is 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline.
What is the SMILES notation for 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline?
The canonical SMILES for 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline is [C-]#[N+]c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1.
What is the InChIKey of 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline?
The InChIKey is FPHHFCVKHAZOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7/c1-24-18-7-4-15(5-8-18)20-14-26-22-28-27-21(30(22)29-20)23(10-11-23)17-6-9-19-16(13-17)3-2-12-25-19/h2-9,12-14H,10-11H2.
What are the key properties of 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline?
6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline has a molecular weight of 389.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[6-(4-isocyanophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]cyclopropyl]quinoline is sourced from PubChem (CID 59216341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).