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

C17H16N6O — CID 112952730

IUPAC1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cnnc(NCc3ccncc3)n2)c1
InChIInChI=1S/C17H16N6O/c1-12(24)14-3-2-4-15(9-14)21-16-11-20-23-17(22-16)19-10-13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyIINSYCARNBNPJG-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.82
Rot. Bonds6

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

1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (PubChem CID 112952730) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
PubChem CID112952730
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cnnc(NCc3ccncc3)n2)c1
InChIInChI=1S/C17H16N6O/c1-12(24)14-3-2-4-15(9-14)21-16-11-20-23-17(22-16)19-10-13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H2,19,21,22,23)
InChIKeyIINSYCARNBNPJG-UHFFFAOYSA-N
XLogP2.82
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
1-[3-[[3-[(4-methoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112951263
1-[3-[[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112956086
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
methyl 3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112956448
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626
1-[3-[[5-(3-phenylpropylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958499
N-[3-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112956445
N-[3-[[5-(pyridin-3-ylmethylamino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112952262
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
N-[3-[[3-[(2-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112948149

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone (CID 112952730) is 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cnnc(NCc3ccncc3)n2)c1.
What is the InChIKey of 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
The InChIKey is IINSYCARNBNPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O/c1-12(24)14-3-2-4-15(9-14)21-16-11-20-23-17(22-16)19-10-13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H2,19,21,22,23).
What are the key properties of 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone?
1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone has a molecular weight of 320.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112952730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).