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

C20H21N5O — CID 112958499

IUPAC1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C20H21N5O/c1-15(26)17-10-5-11-18(13-17)23-20-24-19(14-22-25-20)21-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13-14H,6,9,12H2,1H3,(H2,21,23,24,25)
InChIKeyKBQFKWRYIVTHBL-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.86
Rot. Bonds8

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

1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112958499) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112958499
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(NCCCc3ccccc3)n2)c1
InChIInChI=1S/C20H21N5O/c1-15(26)17-10-5-11-18(13-17)23-20-24-19(14-22-25-20)21-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13-14H,6,9,12H2,1H3,(H2,21,23,24,25)
InChIKeyKBQFKWRYIVTHBL-UHFFFAOYSA-N
XLogP3.86
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
N-(3-acetylphenyl)-6-(3-phenylpropylamino)pyridine-3-carboxamide
CID 109160811
1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112952730
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
3-N-(2,6-difluorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958542
5-N-(3-phenylpropyl)-3-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112958492
3-N-(3-phenylpropyl)-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938364
1-[3-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112956086
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112958499) is 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nncc(NCCCc3ccccc3)n2)c1.
What is the InChIKey of 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is KBQFKWRYIVTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-15(26)17-10-5-11-18(13-17)23-20-24-19(14-22-25-20)21-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13-14H,6,9,12H2,1H3,(H2,21,23,24,25).
What are the key properties of 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112958499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).