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

C16H21FN4O — CID 136779585

IUPAC6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one
SMILESCCCCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H21FN4O/c1-2-3-4-5-10-18-16-19-15(22)14(20-21-16)11-12-6-8-13(17)9-7-12/h6-9H,2-5,10-11H2,1H3,(H2,18,19,21,22)
InChIKeyDXSZLMQXWWRFHC-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.89
Rot. Bonds8

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

6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one (PubChem CID 136779585) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one
PubChem CID136779585
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one
SMILESCCCCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H21FN4O/c1-2-3-4-5-10-18-16-19-15(22)14(20-21-16)11-12-6-8-13(17)9-7-12/h6-9H,2-5,10-11H2,1H3,(H2,18,19,21,22)
InChIKeyDXSZLMQXWWRFHC-UHFFFAOYSA-N
XLogP2.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-6-[(4-chlorophenyl)methyl]-2H-1,2,4-triazin-5-one
CID 135652277
6-benzyl-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479797
6-benzyl-3-[(2E)-2-octylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135487277
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-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
6-benzyl-3-[(2E)-2-butylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135479805
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-[(4-Fluorobenzyl)amino]-6-methyl-1,2,4-triazin-5-ol
CID 135445392

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one (CID 136779585) is 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one is CCCCCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is DXSZLMQXWWRFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-2-3-4-5-10-18-16-19-15(22)14(20-21-16)11-12-6-8-13(17)9-7-12/h6-9H,2-5,10-11H2,1H3,(H2,18,19,21,22).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 304.37 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-(hexylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136779585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).