6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione

C13H16N4O3 — CID 82554362

IUPAC6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(Cc2nn(CCO)c(=O)[nH]c2=O)c(N)c1
InChIInChI=1S/C13H16N4O3/c1-8-2-3-9(10(14)6-8)7-11-12(19)15-13(20)17(16-11)4-5-18/h2-3,6,18H,4-5,7,14H2,1H3,(H,15,19,20)
InChIKeyVJLXGCGTGUMEOV-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.59
Rot. Bonds4

About 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione

6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione (PubChem CID 82554362) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
PubChem CID82554362
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
SMILESCc1ccc(Cc2nn(CCO)c(=O)[nH]c2=O)c(N)c1
InChIInChI=1S/C13H16N4O3/c1-8-2-3-9(10(14)6-8)7-11-12(19)15-13(20)17(16-11)4-5-18/h2-3,6,18H,4-5,7,14H2,1H3,(H,15,19,20)
InChIKeyVJLXGCGTGUMEOV-UHFFFAOYSA-N
XLogP-0.59
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione (CID 82554362) is 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione is Cc1ccc(Cc2nn(CCO)c(=O)[nH]c2=O)c(N)c1.
What is the InChIKey of 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is VJLXGCGTGUMEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8-2-3-9(10(14)6-8)7-11-12(19)15-13(20)17(16-11)4-5-18/h2-3,6,18H,4-5,7,14H2,1H3,(H,15,19,20).
What are the key properties of 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 276.30 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-methylphenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 82554362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).