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

C12H14N4O3 — CID 82554365

IUPAC6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1Cc1nn(CCO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N4O3/c13-9-4-2-1-3-8(9)7-10-11(18)14-12(19)16(15-10)5-6-17/h1-4,17H,5-7,13H2,(H,14,18,19)
InChIKeyQDXGSZOKAOFBCO-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.90
Rot. Bonds4

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

6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione (PubChem CID 82554365) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
PubChem CID82554365
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione
SMILESNc1ccccc1Cc1nn(CCO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N4O3/c13-9-4-2-1-3-8(9)7-10-11(18)14-12(19)16(15-10)5-6-17/h1-4,17H,5-7,13H2,(H,14,18,19)
InChIKeyQDXGSZOKAOFBCO-UHFFFAOYSA-N
XLogP-0.90
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.90
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-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione (CID 82554365) is 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione is Nc1ccccc1Cc1nn(CCO)c(=O)[nH]c1=O.
What is the InChIKey of 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is QDXGSZOKAOFBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c13-9-4-2-1-3-8(9)7-10-11(18)14-12(19)16(15-10)5-6-17/h1-4,17H,5-7,13H2,(H,14,18,19).
What are the key properties of 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione?
6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 262.27 g/mol, XLogP of -0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminophenyl)methyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 82554365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).