4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one

C16H11Br2N5O2 — CID 135710731

IUPAC4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccncc2)n(/N=C/c2cc(Br)cc(Br)c2O)c1=O
InChIInChI=1S/C16H11Br2N5O2/c1-9-16(25)23(15(22-21-9)10-2-4-19-5-3-10)20-8-11-6-12(17)7-13(18)14(11)24/h2-8,24H,1H3/b20-8+
InChIKeyIULPGPWNLACXDP-DNTJNYDQSA-N
MW465.11 g/mol
LogP3.12
Rot. Bonds3

About 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one

4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one (PubChem CID 135710731) has the molecular formula C16H11Br2N5O2 and a molecular weight of 465.11 g/mol. Its IUPAC name is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one
PubChem CID135710731
Molecular FormulaC16H11Br2N5O2
Molecular Weight465.11 g/mol
Exact Mass462.93
IUPAC Name4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one
SMILESCc1nnc(-c2ccncc2)n(/N=C/c2cc(Br)cc(Br)c2O)c1=O
InChIInChI=1S/C16H11Br2N5O2/c1-9-16(25)23(15(22-21-9)10-2-4-19-5-3-10)20-8-11-6-12(17)7-13(18)14(11)24/h2-8,24H,1H3/b20-8+
InChIKeyIULPGPWNLACXDP-DNTJNYDQSA-N
XLogP3.12
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.11
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromophenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one
CID 5099373
4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136739210
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135716450
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135841855
3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058322
2,4-dibromo-6-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135759330
2,4-dibromo-6-(piperidin-1-yliminomethyl)phenol
CID 135709522
2,4-dibromo-6-[[4-(4-chlorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135704241
4-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 136786789
4-bromo-2-[(Z)-(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]phenol
CID 135844835
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
4-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methyl-6-phenyl-1,2,4-triazin-5-one
CID 135885808

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one (CID 135710731) is 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one is Cc1nnc(-c2ccncc2)n(/N=C/c2cc(Br)cc(Br)c2O)c1=O.
What is the InChIKey of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one?
The InChIKey is IULPGPWNLACXDP-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H11Br2N5O2/c1-9-16(25)23(15(22-21-9)10-2-4-19-5-3-10)20-8-11-6-12(17)7-13(18)14(11)24/h2-8,24H,1H3/b20-8+.
What are the key properties of 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one?
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one has a molecular weight of 465.11 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-6-methyl-3-pyridin-4-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 135710731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).