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

C14H16N6O3 — CID 135799281

IUPAC6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C\c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C14H16N6O3/c1-14(2,3)11-12(21)16-13(19-17-11)18-15-8-9-6-4-5-7-10(9)20(22)23/h4-8H,1-3H3,(H2,16,18,19,21)/b15-8-
InChIKeyYJZOSIRZYYEDLV-NVNXTCNLSA-N
MW316.32 g/mol
LogP1.82
Rot. Bonds4

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

6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 135799281) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID135799281
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)(C)c1nnc(N/N=C\c2ccccc2[N+](=O)[O-])[nH]c1=O
InChIInChI=1S/C14H16N6O3/c1-14(2,3)11-12(21)16-13(19-17-11)18-15-8-9-6-4-5-7-10(9)20(22)23/h4-8H,1-3H3,(H2,16,18,19,21)/b15-8-
InChIKeyYJZOSIRZYYEDLV-NVNXTCNLSA-N
XLogP1.82
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
6-methyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135949852
6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788774
4-methyl-2-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 135454398
2-methyl-N-[(Z)-(2-nitrophenyl)methylideneamino]aniline
CID 9014623
3-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 135659443
6-tert-butyl-3-[(2E)-2-[[3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788731
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788801
6-tert-butyl-3-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788843
4-N-[(E)-(2-nitrophenyl)methylideneamino]-1-N-[(Z)-(2-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 92534203
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
2-methyl-N-[(2-nitrophenyl)methylideneamino]propan-2-amine;hydrochloride
CID 73242777

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 135799281) is 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is CC(C)(C)c1nnc(N/N=C\c2ccccc2[N+](=O)[O-])[nH]c1=O.
What is the InChIKey of 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is YJZOSIRZYYEDLV-NVNXTCNLSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-14(2,3)11-12(21)16-13(19-17-11)18-15-8-9-6-4-5-7-10(9)20(22)23/h4-8H,1-3H3,(H2,16,18,19,21)/b15-8-.
What are the key properties of 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 316.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135799281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).