1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one

C16H21N5O3 — CID 54250487

IUPAC1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one
SMILESC=CCNNc1ncn(-c2ccc(OCC)c(OCC)c2)c(=O)n1
InChIInChI=1S/C16H21N5O3/c1-4-9-18-20-15-17-11-21(16(22)19-15)12-7-8-13(23-5-2)14(10-12)24-6-3/h4,7-8,10-11,18H,1,5-6,9H2,2-3H3,(H,19,20,22)
InChIKeyQWJPQJAXQKEWIY-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.53
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one

1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one (PubChem CID 54250487) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one
PubChem CID54250487
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one
SMILESC=CCNNc1ncn(-c2ccc(OCC)c(OCC)c2)c(=O)n1
InChIInChI=1S/C16H21N5O3/c1-4-9-18-20-15-17-11-21(16(22)19-15)12-7-8-13(23-5-2)14(10-12)24-6-3/h4,7-8,10-11,18H,1,5-6,9H2,2-3H3,(H,19,20,22)
InChIKeyQWJPQJAXQKEWIY-UHFFFAOYSA-N
XLogP1.53
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one (CID 54250487) is 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one is C=CCNNc1ncn(-c2ccc(OCC)c(OCC)c2)c(=O)n1.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one?
The InChIKey is QWJPQJAXQKEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-4-9-18-20-15-17-11-21(16(22)19-15)12-7-8-13(23-5-2)14(10-12)24-6-3/h4,7-8,10-11,18H,1,5-6,9H2,2-3H3,(H,19,20,22).
What are the key properties of 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one?
1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one has a molecular weight of 331.38 g/mol, XLogP of 1.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-4-(2-prop-2-enylhydrazinyl)-1,3,5-triazin-2-one is sourced from PubChem (CID 54250487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).