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

C13H15ClN4O2 — CID 135651869

IUPAC6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C13H15ClN4O2/c1-20-7-6-15-13-16-12(19)11(17-18-13)8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H2,15,16,18,19)
InChIKeyGBAYPENYHKKTNJ-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.47
Rot. Bonds6

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

6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one (PubChem CID 135651869) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one
PubChem CID135651869
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one
SMILESCOCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C13H15ClN4O2/c1-20-7-6-15-13-16-12(19)11(17-18-13)8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H2,15,16,18,19)
InChIKeyGBAYPENYHKKTNJ-UHFFFAOYSA-N
XLogP1.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one (CID 135651869) is 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one is COCCNc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is GBAYPENYHKKTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-20-7-6-15-13-16-12(19)11(17-18-13)8-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H2,15,16,18,19).
What are the key properties of 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one?
6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 294.74 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-3-(2-methoxyethylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135651869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).