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

C17H23N5O2 — CID 110514561

IUPAC6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCC(C)Oc1cccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)c1
InChIInChI=1S/C17H23N5O2/c1-11(2)24-13-8-6-7-12(9-13)10-18-21-15-14(17(3,4)5)20-22-16(23)19-15/h6-11H,1-5H3,(H2,19,21,22,23)/b18-10+
InChIKeyNKPYVZIQNCNZJU-VCHYOVAHSA-N
MW329.40 g/mol
LogP2.70
Rot. Bonds5

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

6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110514561) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110514561
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCC(C)Oc1cccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)c1
InChIInChI=1S/C17H23N5O2/c1-11(2)24-13-8-6-7-12(9-13)10-18-21-15-14(17(3,4)5)20-22-16(23)19-15/h6-11H,1-5H3,(H2,19,21,22,23)/b18-10+
InChIKeyNKPYVZIQNCNZJU-VCHYOVAHSA-N
XLogP2.70
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
5-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514671
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
6-tert-butyl-5-[(2E)-2-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514634
6-methyl-5-[2-[(3-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789664
6-tert-butyl-5-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514536
4-methyl-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110505475
6-tert-butyl-5-[(2E)-2-[(2-methoxynaphthalen-1-yl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110514579
5-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-2H-1,2,4-triazin-3-one
CID 110514622
3,4-dimethyl-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110504997
1,1,2,2,3,3,3-heptafluoro-N-[(Z)-(3-propan-2-yloxyphenyl)methylideneamino]propan-1-amine
CID 126045816

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110514561) is 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is CC(C)Oc1cccc(/C=N/Nc2nc(=O)[nH]nc2C(C)(C)C)c1.
What is the InChIKey of 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is NKPYVZIQNCNZJU-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11(2)24-13-8-6-7-12(9-13)10-18-21-15-14(17(3,4)5)20-22-16(23)19-15/h6-11H,1-5H3,(H2,19,21,22,23)/b18-10+.
What are the key properties of 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 329.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-[(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110514561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).