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

C15H19FN4O2 — CID 136779982

IUPAC3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H19FN4O2/c1-2-22-9-3-8-17-15-18-14(21)13(19-20-15)10-11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyXZPXOIVQTKAUCF-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.73
Rot. Bonds8

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

3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136779982) has the molecular formula C15H19FN4O2 and a molecular weight of 306.34 g/mol. Its IUPAC name is 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136779982
Molecular FormulaC15H19FN4O2
Molecular Weight306.34 g/mol
Exact Mass306.15
IUPAC Name3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C15H19FN4O2/c1-2-22-9-3-8-17-15-18-14(21)13(19-20-15)10-11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyXZPXOIVQTKAUCF-UHFFFAOYSA-N
XLogP1.73
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.73
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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Related Compounds

6-benzyl-3-((2-hydroxyethyl)amino)-1,2,4-triazin-5(4H)-one
CID 135515371
3-(3-hydroxypropylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561187
6-(4-Chlorobenzyl)-3-[(3-methoxypropyl)amino]-1,2,4-triazin-5-ol
CID 135651868
6-Benzyl-3-[(2-methoxyethyl)amino]-1,2,4-triazin-5-ol
CID 135652589
6-benzyl-3-(cyclohexylamino)-1,2,4-triazin-5(4H)-one
CID 135510453
3-(allylamino)-6-[(p-fluorophenyl)methyl]-1,2,4-triazin-5(4H)-one
CID 135561173
3-(allylamino)-6-(4-isopropylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135561172
6-methyl-3-[(2-phenylethyl)amino]-1,2,4-triazin-5(4H)-one
CID 135449193
3-(cyclohexylamino)-6-(4-methylbenzyl)-1,2,4-triazin-5(4H)-one
CID 135760284
3-(cyclopentylamino)-6-(4-fluorobenzyl)-1,2,4-triazin-5(4H)-one
CID 135561124
6-(4-fluorobenzyl)-3-(morpholinoamino)-1,2,4-triazin-5(4H)-one
CID 135686511
3-[2-(4-fluorophenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 136363291

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136779982) is 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is CCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is XZPXOIVQTKAUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O2/c1-2-22-9-3-8-17-15-18-14(21)13(19-20-15)10-11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H2,17,18,20,21).
What are the key properties of 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 306.34 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).