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

C14H16BrN5O — CID 135659443

IUPAC3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C\c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C14H16BrN5O/c1-14(2,3)11-12(21)17-13(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-
InChIKeyFOJHYEBNJBVNLA-PXNMLYILSA-N
MW350.22 g/mol
LogP2.67
Rot. Bonds3

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

3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one (PubChem CID 135659443) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
PubChem CID135659443
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C\c2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C14H16BrN5O/c1-14(2,3)11-12(21)17-13(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-
InChIKeyFOJHYEBNJBVNLA-PXNMLYILSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one (CID 135659443) is 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C\c2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
The InChIKey is FOJHYEBNJBVNLA-PXNMLYILSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-14(2,3)11-12(21)17-13(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 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one?
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-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 3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135659443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).