6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione

C12H13N3O3 — CID 82554375

IUPAC6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCO)nc1Cc1ccccc1
InChIInChI=1S/C12H13N3O3/c16-7-6-15-12(18)13-11(17)10(14-15)8-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H,13,17,18)
InChIKeyXAPMDVIIRMQATE-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.49
Rot. Bonds4

About 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione

6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione (PubChem CID 82554375) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
PubChem CID82554375
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]c(=O)n(CCO)nc1Cc1ccccc1
InChIInChI=1S/C12H13N3O3/c16-7-6-15-12(18)13-11(17)10(14-15)8-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H,13,17,18)
InChIKeyXAPMDVIIRMQATE-UHFFFAOYSA-N
XLogP-0.49
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione (CID 82554375) is 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione is O=c1[nH]c(=O)n(CCO)nc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is XAPMDVIIRMQATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-7-6-15-12(18)13-11(17)10(14-15)8-9-4-2-1-3-5-9/h1-5,16H,6-8H2,(H,13,17,18).
What are the key properties of 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 247.25 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 82554375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).