3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C13H16N4O3 — CID 135561200

IUPAC3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1
InChIInChI=1S/C13H16N4O3/c1-20-10-4-2-9(3-5-10)8-11-12(19)15-13(17-16-11)14-6-7-18/h2-5,18H,6-8H2,1H3,(H2,14,15,17,19)
InChIKeyJKHXNTPLKLZWAY-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.17
Rot. Bonds6

About 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561200) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561200
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1
InChIInChI=1S/C13H16N4O3/c1-20-10-4-2-9(3-5-10)8-11-12(19)15-13(17-16-11)14-6-7-18/h2-5,18H,6-8H2,1H3,(H2,14,15,17,19)
InChIKeyJKHXNTPLKLZWAY-UHFFFAOYSA-N
XLogP0.17
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561200) is 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1.
What is the InChIKey of 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is JKHXNTPLKLZWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-20-10-4-2-9(3-5-10)8-11-12(19)15-13(17-16-11)14-6-7-18/h2-5,18H,6-8H2,1H3,(H2,14,15,17,19).
What are the key properties of 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 276.30 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylamino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).