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

C17H23FN4O2 — CID 136779631

IUPAC3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCCCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H23FN4O2/c1-2-3-10-24-11-4-9-19-17-20-16(23)15(21-22-17)12-13-5-7-14(18)8-6-13/h5-8H,2-4,9-12H2,1H3,(H2,19,20,22,23)
InChIKeyRWPPGRFKLLXTLL-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.51
Rot. Bonds10

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

3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 136779631) has the molecular formula C17H23FN4O2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID136779631
Molecular FormulaC17H23FN4O2
Molecular Weight334.39 g/mol
Exact Mass334.18
IUPAC Name3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCCCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H23FN4O2/c1-2-3-10-24-11-4-9-19-17-20-16(23)15(21-22-17)12-13-5-7-14(18)8-6-13/h5-8H,2-4,9-12H2,1H3,(H2,19,20,22,23)
InChIKeyRWPPGRFKLLXTLL-UHFFFAOYSA-N
XLogP2.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.51
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
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
3-[2-(4-fluorophenyl)ethylamino]-6-methyl-4H-1,2,4-triazin-5-one
CID 136363291
2-[[[Ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109386935
2-[(4-fluorophenyl)methyl]-3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 110973853

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 136779631) is 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is CCCCOCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is RWPPGRFKLLXTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-2-3-10-24-11-4-9-19-17-20-16(23)15(21-22-17)12-13-5-7-14(18)8-6-13/h5-8H,2-4,9-12H2,1H3,(H2,19,20,22,23).
What are the key properties of 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 334.39 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).