N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

C18H15BrN6O — CID 53265171

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1Br
InChIInChI=1S/C18H15BrN6O/c1-25-14-6-4-3-5-12(14)16-17(25)21-18(24-22-16)23-20-10-11-7-8-15(26-2)13(19)9-11/h3-10H,1-2H3,(H,21,23,24)/b20-10+
InChIKeyWJUIWMFVPAVYCI-KEBDBYFISA-N
MW411.26 g/mol
LogP3.73
Rot. Bonds4

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265171) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265171
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1Br
InChIInChI=1S/C18H15BrN6O/c1-25-14-6-4-3-5-12(14)16-17(25)21-18(24-22-16)23-20-10-11-7-8-15(26-2)13(19)9-11/h3-10H,1-2H3,(H,21,23,24)/b20-10+
InChIKeyWJUIWMFVPAVYCI-KEBDBYFISA-N
XLogP3.73
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265105
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7237453
N-[(2-methoxynaphthalen-1-yl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6845572
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265598
N-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265272
8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265791
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410123

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265171) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is COc1ccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is WJUIWMFVPAVYCI-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15BrN6O/c1-25-14-6-4-3-5-12(14)16-17(25)21-18(24-22-16)23-20-10-11-7-8-15(26-2)13(19)9-11/h3-10H,1-2H3,(H,21,23,24)/b20-10+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 411.26 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).