N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide

C17H14F2N6O — CID 112968543

IUPACN-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nncc(Nc3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C17H14F2N6O/c1-10(26)21-11-3-2-4-12(7-11)23-17-24-16(9-20-25-17)22-13-5-6-14(18)15(19)8-13/h2-9H,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyAZWYMPSUWPXPJG-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.60
Rot. Bonds5

About N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide

N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide (PubChem CID 112968543) has the molecular formula C17H14F2N6O and a molecular weight of 356.34 g/mol. Its IUPAC name is N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
PubChem CID112968543
Molecular FormulaC17H14F2N6O
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC NameN-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nncc(Nc3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C17H14F2N6O/c1-10(26)21-11-3-2-4-12(7-11)23-17-24-16(9-20-25-17)22-13-5-6-14(18)15(19)8-13/h2-9H,1H3,(H,21,26)(H2,22,23,24,25)
InChIKeyAZWYMPSUWPXPJG-UHFFFAOYSA-N
XLogP3.60
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-(3-chloro-4-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112966681
N-[3-[[5-(3,5-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968532
N-[3-[[3-(2-fluoroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965483
N-[3-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112967341
N-[3-[[5-(3,5-dimethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112963514
N-[4-[[3-(3-chloroanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112965949
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
N-[4-[[3-(4-acetamidoanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112968545
N-[3-[[3-(2-methylanilino)-1,2,4-triazin-5-yl]amino]phenyl]acetamide
CID 112961895
N-[3-[[5-(2,6-diethylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112965022
N-[3-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112961791

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide (CID 112968543) is N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nncc(Nc3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
The InChIKey is AZWYMPSUWPXPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6O/c1-10(26)21-11-3-2-4-12(7-11)23-17-24-16(9-20-25-17)22-13-5-6-14(18)15(19)8-13/h2-9H,1H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide?
N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide has a molecular weight of 356.34 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112968543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).