N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine

C23H18BrN5O — CID 6789971

IUPACN-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
SMILESCOc1ccc(Br)cc1C=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H18BrN5O/c1-30-20-13-12-19(24)14-18(20)15-25-28-23-26-21(16-8-4-2-5-9-16)22(27-29-23)17-10-6-3-7-11-17/h2-15H,1H3,(H,26,28,29)
InChIKeyAOIWBMCDTFNTKN-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.42
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine

N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine (PubChem CID 6789971) has the molecular formula C23H18BrN5O and a molecular weight of 460.34 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
PubChem CID6789971
Molecular FormulaC23H18BrN5O
Molecular Weight460.34 g/mol
Exact Mass459.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
SMILESCOc1ccc(Br)cc1C=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C23H18BrN5O/c1-30-20-13-12-19(24)14-18(20)15-25-28-23-26-21(16-8-4-2-5-9-16)22(27-29-23)17-10-6-3-7-11-17/h2-15H,1H3,(H,26,28,29)
InChIKeyAOIWBMCDTFNTKN-UHFFFAOYSA-N
XLogP5.42
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.42
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-bromo-2-[[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]-6-methoxyphenol
CID 135538935
N-[(3,4-dimethoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
CID 2846735
5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 4067821
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
4-[[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 2847290
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5066879
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-phenyl-1,2,4-triazin-3-amine
CID 6410123
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
3-N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529432
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 5411322

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine (CID 6789971) is N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine is COc1ccc(Br)cc1C=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine?
The InChIKey is AOIWBMCDTFNTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O/c1-30-20-13-12-19(24)14-18(20)15-25-28-23-26-21(16-8-4-2-5-9-16)22(27-29-23)17-10-6-3-7-11-17/h2-15H,1H3,(H,26,28,29).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine?
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine has a molecular weight of 460.34 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 6789971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).