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

C14H16BrN5O — CID 110514671

IUPAC5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
SMILESCC(C)(C)c1n[nH]c(=O)nc1N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN5O/c1-14(2,3)11-12(17-13(21)20-18-11)19-16-8-9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H2,17,19,20,21)/b16-8+
InChIKeyZHHGKZMRNPQVBT-LZYBPNLTSA-N
MW350.22 g/mol
LogP2.67
Rot. Bonds3

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

5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one (PubChem CID 110514671) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
PubChem CID110514671
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
SMILESCC(C)(C)c1n[nH]c(=O)nc1N/N=C/c1ccc(Br)cc1
InChIInChI=1S/C14H16BrN5O/c1-14(2,3)11-12(17-13(21)20-18-11)19-16-8-9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H2,17,19,20,21)/b16-8+
InChIKeyZHHGKZMRNPQVBT-LZYBPNLTSA-N
XLogP2.67
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.67
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

6-tert-butyl-5-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514654
6-tert-butyl-5-[(2E)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514629
6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514561
5-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514593
5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514622
6-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 4282332
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514579
6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
6-tert-butyl-5-[(2E)-2-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514590
5-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 135412297

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one (CID 110514671) is 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one is CC(C)(C)c1n[nH]c(=O)nc1N/N=C/c1ccc(Br)cc1.
What is the InChIKey of 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
The InChIKey is ZHHGKZMRNPQVBT-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-14(2,3)11-12(17-13(21)20-18-11)19-16-8-9-4-6-10(15)7-5-9/h4-8H,1-3H3,(H2,17,19,20,21)/b16-8+.
What are the key properties of 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one has a molecular weight of 350.22 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).