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

C18H24N6O5 — CID 136788801

IUPAC6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C18H24N6O5/c1-10(2)29-14-12(24(26)27)7-11(8-13(14)28-6)9-19-22-17-20-16(25)15(21-23-17)18(3,4)5/h7-10H,1-6H3,(H2,20,22,23,25)/b19-9+
InChIKeyXNNQGYGIHLRJCK-DJKKODMXSA-N
MW404.43 g/mol
LogP2.61
Rot. Bonds7

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

6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136788801) has the molecular formula C18H24N6O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136788801
Molecular FormulaC18H24N6O5
Molecular Weight404.43 g/mol
Exact Mass404.18
IUPAC Name6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C18H24N6O5/c1-10(2)29-14-12(24(26)27)7-11(8-13(14)28-6)9-19-22-17-20-16(25)15(21-23-17)18(3,4)5/h7-10H,1-6H3,(H2,20,22,23,25)/b19-9+
InChIKeyXNNQGYGIHLRJCK-DJKKODMXSA-N
XLogP2.61
TPSA144.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-ethyl-2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787619
2-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788312
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
5-chloro-4-[(2Z)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509782
3-[(2E)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-6-tert-butyl-4H-1,2,4-triazin-5-one
CID 136788823
6-tert-butyl-3-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788774
6-tert-butyl-3-[2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135500693
6-tert-butyl-3-[(2Z)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135799281
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
2-[(2Z)-2-[(3,4-dimethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136788195
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 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) is 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is COc1cc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is XNNQGYGIHLRJCK-DJKKODMXSA-N. The full InChI is InChI=1S/C18H24N6O5/c1-10(2)29-14-12(24(26)27)7-11(8-13(14)28-6)9-19-22-17-20-16(25)15(21-23-17)18(3,4)5/h7-10H,1-6H3,(H2,20,22,23,25)/b19-9+.
What are the key properties of 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 404.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[(2E)-2-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136788801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).