N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

C17H13BrN6 — CID 19163831

IUPACN-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3)nc21
InChIInChI=1S/C17H13BrN6/c1-24-14-8-7-12(18)9-13(14)15-16(24)20-17(23-21-15)22-19-10-11-5-3-2-4-6-11/h2-10H,1H3,(H,20,22,23)/b19-10+
InChIKeyUUGGCFHZDFSXMB-VXLYETTFSA-N
MW381.24 g/mol
LogP3.72
Rot. Bonds3

About N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 19163831) has the molecular formula C17H13BrN6 and a molecular weight of 381.24 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID19163831
Molecular FormulaC17H13BrN6
Molecular Weight381.24 g/mol
Exact Mass380.04
IUPAC NameN-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3)nc21
InChIInChI=1S/C17H13BrN6/c1-24-14-8-7-12(18)9-13(14)15-16(24)20-17(23-21-15)22-19-10-11-5-3-2-4-6-11/h2-10H,1H3,(H,20,22,23)/b19-10+
InChIKeyUUGGCFHZDFSXMB-VXLYETTFSA-N
XLogP3.72
TPSA67.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135648188
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-propyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163868
8-bromo-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163869
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
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171
8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265785
2-[(E)-[(8-bromo-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726324

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 19163831) is N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is Cn1c2ccc(Br)cc2c2nnc(N/N=C/c3ccccc3)nc21.
What is the InChIKey of N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is UUGGCFHZDFSXMB-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13BrN6/c1-24-14-8-7-12(18)9-13(14)15-16(24)20-17(23-21-15)22-19-10-11-5-3-2-4-6-11/h2-10H,1H3,(H,20,22,23)/b19-10+.
What are the key properties of N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 381.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 19163831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).