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

C17H14ClN5O — CID 112966020

IUPAC1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H14ClN5O/c1-11(24)12-3-2-4-15(9-12)21-17-22-16(10-19-23-17)20-14-7-5-13(18)6-8-14/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyUERQLQNALOSHJF-UHFFFAOYSA-N
MW339.79 g/mol
LogP4.21
Rot. Bonds5

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

1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112966020) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112966020
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H14ClN5O/c1-11(24)12-3-2-4-15(9-12)21-17-22-16(10-19-23-17)20-14-7-5-13(18)6-8-14/h2-10H,1H3,(H2,20,21,22,23)
InChIKeyUERQLQNALOSHJF-UHFFFAOYSA-N
XLogP4.21
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
1-[3-[[3-(4-ethoxyanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112967626
1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968374
N-[4-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965949
1-[3-[[5-(3-chloro-2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966164
1-[3-[[5-(tert-butylamino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112958956
N-[3-[[5-(3,5-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968532
N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681
1-[4-[[3-(3-chloro-4-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]ethanone
CID 112966569
N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968543
methyl 3-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967409
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112966020) is 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nncc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is UERQLQNALOSHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-11(24)12-3-2-4-15(9-12)21-17-22-16(10-19-23-17)20-14-7-5-13(18)6-8-14/h2-10H,1H3,(H2,20,21,22,23).
What are the key properties of 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 339.79 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112966020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).