5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline

C18H16BrN9 — CID 90267851

IUPAC5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESNN=Nc1nc2c(Br)cccc2c2nc(CN3CCc4cccnc4C3)nn12
InChIInChI=1S/C18H16BrN9/c19-13-5-1-4-12-16(13)23-18(24-26-20)28-17(12)22-15(25-28)10-27-8-6-11-3-2-7-21-14(11)9-27/h1-5,7H,6,8-10H2,(H2,20,23,24)
InChIKeyKGNACOLVUUZSHS-UHFFFAOYSA-N
MW438.29 g/mol
LogP2.95
Rot. Bonds3

About 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline

5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 90267851) has the molecular formula C18H16BrN9 and a molecular weight of 438.29 g/mol. Its IUPAC name is 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID90267851
Molecular FormulaC18H16BrN9
Molecular Weight438.29 g/mol
Exact Mass437.07
IUPAC Name5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline
SMILESNN=Nc1nc2c(Br)cccc2c2nc(CN3CCc4cccnc4C3)nn12
InChIInChI=1S/C18H16BrN9/c19-13-5-1-4-12-16(13)23-18(24-26-20)28-17(12)22-15(25-28)10-27-8-6-11-3-2-7-21-14(11)9-27/h1-5,7H,6,8-10H2,(H2,20,23,24)
InChIKeyKGNACOLVUUZSHS-UHFFFAOYSA-N
XLogP2.95
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 90267851) is 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline is NN=Nc1nc2c(Br)cccc2c2nc(CN3CCc4cccnc4C3)nn12.
What is the InChIKey of 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is KGNACOLVUUZSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN9/c19-13-5-1-4-12-16(13)23-18(24-26-20)28-17(12)22-15(25-28)10-27-8-6-11-3-2-7-21-14(11)9-27/h1-5,7H,6,8-10H2,(H2,20,23,24).
What are the key properties of 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline?
5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 438.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminodiazenyl)-7-bromo-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 90267851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).