N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C24H19BrN6O — CID 53265532

IUPACN-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc(COc2ccc(Br)cc2/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C24H19BrN6O/c1-15-6-8-16(9-7-15)14-32-21-11-10-18(25)12-17(21)13-26-30-24-28-23-22(29-31-24)19-4-2-3-5-20(19)27-23/h2-13H,14H2,1H3,(H2,27,28,30,31)/b26-13+
InChIKeyDBVUXKXZNBJDTQ-LGJNPRDNSA-N
MW487.36 g/mol
LogP5.60
Rot. Bonds6

About N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265532) has the molecular formula C24H19BrN6O and a molecular weight of 487.36 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265532
Molecular FormulaC24H19BrN6O
Molecular Weight487.36 g/mol
Exact Mass486.08
IUPAC NameN-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCc1ccc(COc2ccc(Br)cc2/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1
InChIInChI=1S/C24H19BrN6O/c1-15-6-8-16(9-7-15)14-32-21-11-10-18(25)12-17(21)13-26-30-24-28-23-22(29-31-24)19-4-2-3-5-20(19)27-23/h2-13H,14H2,1H3,(H2,27,28,30,31)/b26-13+
InChIKeyDBVUXKXZNBJDTQ-LGJNPRDNSA-N
XLogP5.60
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 55.60
H-Bond Donors ≤ 52
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

N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135619843
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265472
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
2-bromo-6-methoxy-4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]phenol
CID 135904998
8-methyl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265698
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265564
2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 50870627
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265532) is N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is Cc1ccc(COc2ccc(Br)cc2/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1.
What is the InChIKey of N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is DBVUXKXZNBJDTQ-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H19BrN6O/c1-15-6-8-16(9-7-15)14-32-21-11-10-18(25)12-17(21)13-26-30-24-28-23-22(29-31-24)19-4-2-3-5-20(19)27-23/h2-13H,14H2,1H3,(H2,27,28,30,31)/b26-13+.
What are the key properties of N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 487.36 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).