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

C18H14F3N5O — CID 112968154

IUPAC1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C18H14F3N5O/c1-11(27)12-5-4-6-13(9-12)23-17-25-16(10-22-26-17)24-15-8-3-2-7-14(15)18(19,20)21/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyUZXSZQDLJILOCP-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.58
Rot. Bonds5

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

1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (PubChem CID 112968154) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
PubChem CID112968154
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nncc(Nc3ccccc3C(F)(F)F)n2)c1
InChIInChI=1S/C18H14F3N5O/c1-11(27)12-5-4-6-13(9-12)23-17-25-16(10-22-26-17)24-15-8-3-2-7-14(15)18(19,20)21/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyUZXSZQDLJILOCP-UHFFFAOYSA-N
XLogP4.58
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
1-[3-[[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112968374
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
1-[3-[[5-(4-chloroanilino)-1,2,4-triazin-3-yl]amino]phenyl]ethanone
CID 112966020
3-N-(2,6-dimethylphenyl)-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963763
N-[3-[[5-(2-methylanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112961791
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461
5-N-(2-fluorophenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112965397
methyl 3-[[3-(4-acetylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968437
5-N-(2,6-dimethylphenyl)-3-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963679
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-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone (CID 112968154) is 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nncc(Nc3ccccc3C(F)(F)F)n2)c1.
What is the InChIKey of 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
The InChIKey is UZXSZQDLJILOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-11(27)12-5-4-6-13(9-12)23-17-25-16(10-22-26-17)24-15-8-3-2-7-14(15)18(19,20)21/h2-10H,1H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone?
1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone has a molecular weight of 373.34 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112968154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).