3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C16H21N5O3 — CID 135416655

IUPAC3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCCC=NNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C16H21N5O3/c1-4-5-8-17-20-16-18-15(22)12(19-21-16)9-11-6-7-13(23-2)14(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H2,18,20,21,22)
InChIKeyDGGGZZNYEXULJS-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.97
Rot. Bonds8

About 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135416655) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135416655
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCCC=NNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C16H21N5O3/c1-4-5-8-17-20-16-18-15(22)12(19-21-16)9-11-6-7-13(23-2)14(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H2,18,20,21,22)
InChIKeyDGGGZZNYEXULJS-UHFFFAOYSA-N
XLogP1.97
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135416655) is 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is CCCC=NNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is DGGGZZNYEXULJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-5-8-17-20-16-18-15(22)12(19-21-16)9-11-6-7-13(23-2)14(10-11)24-3/h6-8,10H,4-5,9H2,1-3H3,(H2,18,20,21,22).
What are the key properties of 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 331.38 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135416655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).