2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one

C21H19BrN8O — CID 135513318

IUPAC2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one
SMILESCc1n[nH]c(C)c1/N=N/c1ccc(/C=N/n2c(C)nn(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C21H19BrN8O/c1-13-20(14(2)25-24-13)27-26-18-8-4-16(5-9-18)12-23-29-15(3)28-30(21(29)31)19-10-6-17(22)7-11-19/h4-12H,1-3H3,(H,24,25)/b23-12+,27-26+
InChIKeyVCUFMMQXHQXQDH-MAHHBBELSA-N
MW479.34 g/mol
LogP4.74
Rot. Bonds5

About 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one

2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one (PubChem CID 135513318) has the molecular formula C21H19BrN8O and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one
PubChem CID135513318
Molecular FormulaC21H19BrN8O
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one
SMILESCc1n[nH]c(C)c1/N=N/c1ccc(/C=N/n2c(C)nn(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C21H19BrN8O/c1-13-20(14(2)25-24-13)27-26-18-8-4-16(5-9-18)12-23-29-15(3)28-30(21(29)31)19-10-6-17(22)7-11-19/h4-12H,1-3H3,(H,24,25)/b23-12+,27-26+
InChIKeyVCUFMMQXHQXQDH-MAHHBBELSA-N
XLogP4.74
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4-bromophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110337075
3-[(E)-(4-bromophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6863150
4-[(Z)-(4-bromophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6404031
4-[(4-bromophenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one
CID 5099373
4-[(4-bromophenyl)diazenyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 1492548
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
4-[(Z)-(4-chlorophenyl)methylideneamino]-6-methyl-2H-1,2,4-triazine-3,5-dione
CID 6026682
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
2-acetyl-4-[(E)-[4-[(E)-[1-acetyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]iminomethyl]phenyl]methylideneamino]-5-(4-methylphenyl)-1,2,4-triazol-3-one
CID 177427445
5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 137274070
6-bromo-3-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039
2-[4-[(4-bromophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136864742

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one (CID 135513318) is 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one is Cc1n[nH]c(C)c1/N=N/c1ccc(/C=N/n2c(C)nn(-c3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is VCUFMMQXHQXQDH-MAHHBBELSA-N. The full InChI is InChI=1S/C21H19BrN8O/c1-13-20(14(2)25-24-13)27-26-18-8-4-16(5-9-18)12-23-29-15(3)28-30(21(29)31)19-10-6-17(22)7-11-19/h4-12H,1-3H3,(H,24,25)/b23-12+,27-26+.
What are the key properties of 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one?
2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 479.34 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(E)-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)diazenyl]phenyl]methylideneamino]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 135513318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).