1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone

C15H19N5O — CID 112940209

IUPAC1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCCCCNc1nncc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C15H19N5O/c1-3-4-9-16-15-19-14(10-17-20-15)18-13-7-5-12(6-8-13)11(2)21/h5-8,10H,3-4,9H2,1-2H3,(H2,16,18,19,20)
InChIKeyRASAXIUMJIZITE-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.03
Rot. Bonds7

About 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone

1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112940209) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112940209
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCCCCNc1nncc(Nc2ccc(C(C)=O)cc2)n1
InChIInChI=1S/C15H19N5O/c1-3-4-9-16-15-19-14(10-17-20-15)18-13-7-5-12(6-8-13)11(2)21/h5-8,10H,3-4,9H2,1-2H3,(H2,16,18,19,20)
InChIKeyRASAXIUMJIZITE-UHFFFAOYSA-N
XLogP3.03
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112940211
N-[4-[[5-(butylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112940016
1-[4-[[5-[4-(diethylamino)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968441
1-[4-[[3-(2-ethylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112964102
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
5-N-butyl-3-N-(4-tert-butylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939983
5-N-butyl-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112939963
1-[4-[[3-(4-propan-2-yloxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967900
1-[4-[[3-(3,4-dimethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112968120
methyl 4-[[3-(2-phenylethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112953044
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
1-[4-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112876296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112940209) is 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CCCCNc1nncc(Nc2ccc(C(C)=O)cc2)n1.
What is the InChIKey of 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is RASAXIUMJIZITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-3-4-9-16-15-19-14(10-17-20-15)18-13-7-5-12(6-8-13)11(2)21/h5-8,10H,3-4,9H2,1-2H3,(H2,16,18,19,20).
What are the key properties of 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 285.35 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(butylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112940209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).