3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

C16H12BrN5O — CID 135453557

IUPAC3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NN=Cc2ccccc2Br)nnc1-c1ccccc1
InChIInChI=1S/C16H12BrN5O/c17-13-9-5-4-8-12(13)10-18-21-16-19-15(23)14(20-22-16)11-6-2-1-3-7-11/h1-10H,(H2,19,21,22,23)
InChIKeyMACQIGSLQNTRBK-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.04
Rot. Bonds4

About 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135453557) has the molecular formula C16H12BrN5O and a molecular weight of 370.21 g/mol. Its IUPAC name is 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135453557
Molecular FormulaC16H12BrN5O
Molecular Weight370.21 g/mol
Exact Mass369.02
IUPAC Name3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(NN=Cc2ccccc2Br)nnc1-c1ccccc1
InChIInChI=1S/C16H12BrN5O/c17-13-9-5-4-8-12(13)10-18-21-16-19-15(23)14(20-22-16)11-6-2-1-3-7-11/h1-10H,(H2,19,21,22,23)
InChIKeyMACQIGSLQNTRBK-UHFFFAOYSA-N
XLogP3.04
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136672419
3-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773796
6-phenyl-3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136789096
3-[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135548685
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773801
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
6-phenyl-3-[2-(2-phenylpropylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135530273
3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135773797
3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135715726
3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789034
3-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-6-(4-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 136789165
6-phenyl-3-[2-(2-phenylprop-1-enyl)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135400729

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 135453557) is 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(NN=Cc2ccccc2Br)nnc1-c1ccccc1.
What is the InChIKey of 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is MACQIGSLQNTRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O/c17-13-9-5-4-8-12(13)10-18-21-16-19-15(23)14(20-22-16)11-6-2-1-3-7-11/h1-10H,(H2,19,21,22,23).
What are the key properties of 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 370.21 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-bromophenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135453557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).