6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one

C12H15N5O3 — CID 135960394

IUPAC6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one
SMILESCCNNc1nc(-c2ccc(O)c(O)c2)n(C)c(=O)n1
InChIInChI=1S/C12H15N5O3/c1-3-13-16-11-14-10(17(2)12(20)15-11)7-4-5-8(18)9(19)6-7/h4-6,13,18-19H,3H2,1-2H3,(H,15,16,20)
InChIKeyMDRFDXUXVSUUCY-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.19
Rot. Bonds4

About 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one

6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one (PubChem CID 135960394) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one.

Molecular Properties

Compound Name6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one
PubChem CID135960394
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one
SMILESCCNNc1nc(-c2ccc(O)c(O)c2)n(C)c(=O)n1
InChIInChI=1S/C12H15N5O3/c1-3-13-16-11-14-10(17(2)12(20)15-11)7-4-5-8(18)9(19)6-7/h4-6,13,18-19H,3H2,1-2H3,(H,15,16,20)
InChIKeyMDRFDXUXVSUUCY-UHFFFAOYSA-N
XLogP0.19
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one?
The IUPAC name of 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one (CID 135960394) is 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one.
What is the SMILES notation for 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one?
The canonical SMILES for 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one is CCNNc1nc(-c2ccc(O)c(O)c2)n(C)c(=O)n1.
What is the InChIKey of 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one?
The InChIKey is MDRFDXUXVSUUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-3-13-16-11-14-10(17(2)12(20)15-11)7-4-5-8(18)9(19)6-7/h4-6,13,18-19H,3H2,1-2H3,(H,15,16,20).
What are the key properties of 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one?
6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one has a molecular weight of 277.28 g/mol, XLogP of 0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxyphenyl)-4-(2-ethylhydrazinyl)-1-methyl-1,3,5-triazin-2-one is sourced from PubChem (CID 135960394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).