2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione

C21H21N3O3 — CID 170982859

IUPAC2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
SMILESC=CCc1cc(Cc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)ccc1O
InChIInChI=1S/C21H21N3O3/c1-4-5-16-10-15(6-7-19(16)25)11-18-13(2)8-17(9-14(18)3)24-21(27)23-20(26)12-22-24/h4,6-10,12,25H,1,5,11H2,2-3H3,(H,23,26,27)
InChIKeyPRVCGCJPMGAJEU-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione

2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione (PubChem CID 170982859) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
PubChem CID170982859
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione
SMILESC=CCc1cc(Cc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)ccc1O
InChIInChI=1S/C21H21N3O3/c1-4-5-16-10-15(6-7-19(16)25)11-18-13(2)8-17(9-14(18)3)24-21(27)23-20(26)12-22-24/h4,6-10,12,25H,1,5,11H2,2-3H3,(H,23,26,27)
InChIKeyPRVCGCJPMGAJEU-UHFFFAOYSA-N
XLogP2.56
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione (CID 170982859) is 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione is C=CCc1cc(Cc2c(C)cc(-n3ncc(=O)[nH]c3=O)cc2C)ccc1O.
What is the InChIKey of 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is PRVCGCJPMGAJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-4-5-16-10-15(6-7-19(16)25)11-18-13(2)8-17(9-14(18)3)24-21(27)23-20(26)12-22-24/h4,6-10,12,25H,1,5,11H2,2-3H3,(H,23,26,27).
What are the key properties of 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione?
2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-prop-2-enylphenyl)methyl]-3,5-dimethylphenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 170982859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).