N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C16H10BrFN6 — CID 6412858

IUPACN-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESFc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1Br
InChIInChI=1S/C16H10BrFN6/c17-11-7-9(5-6-12(11)18)8-19-23-16-21-15-14(22-24-16)10-3-1-2-4-13(10)20-15/h1-8H,(H2,20,21,23,24)/b19-8-
InChIKeyYNLVGYRLVSAWHY-UWVJOHFNSA-N
MW385.20 g/mol
LogP3.85
Rot. Bonds3

About N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6412858) has the molecular formula C16H10BrFN6 and a molecular weight of 385.20 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6412858
Molecular FormulaC16H10BrFN6
Molecular Weight385.20 g/mol
Exact Mass384.01
IUPAC NameN-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESFc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1Br
InChIInChI=1S/C16H10BrFN6/c17-11-7-9(5-6-12(11)18)8-19-23-16-21-15-14(22-24-16)10-3-1-2-4-13(10)20-15/h1-8H,(H2,20,21,23,24)/b19-8-
InChIKeyYNLVGYRLVSAWHY-UWVJOHFNSA-N
XLogP3.85
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6412858) is N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Fc1ccc(/C=N\Nc2nnc3c(n2)[nH]c2ccccc23)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is YNLVGYRLVSAWHY-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H10BrFN6/c17-11-7-9(5-6-12(11)18)8-19-23-16-21-15-14(22-24-16)10-3-1-2-4-13(10)20-15/h1-8H,(H2,20,21,23,24)/b19-8-.
What are the key properties of N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 385.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6412858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).