methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate

C17H13F2N5O2 — CID 112968619

IUPACmethyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C17H13F2N5O2/c1-26-16(25)11-4-2-3-5-13(11)21-15-9-20-24-17(23-15)22-14-7-6-10(18)8-12(14)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyRJRQLYOTPQMWGO-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.42
Rot. Bonds5

About methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate

methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968619) has the molecular formula C17H13F2N5O2 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968619
Molecular FormulaC17H13F2N5O2
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(F)cc2F)n1
InChIInChI=1S/C17H13F2N5O2/c1-26-16(25)11-4-2-3-5-13(11)21-15-9-20-24-17(23-15)22-14-7-6-10(18)8-12(14)19/h2-9H,1H3,(H2,21,22,23,24)
InChIKeyRJRQLYOTPQMWGO-UHFFFAOYSA-N
XLogP3.42
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
3-N,5-N-bis(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969398
methyl 2-[[3-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
5-N-(2,4-difluorophenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964736
methyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967408
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112968274
methyl 2-[[3-(4-chloro-2-methoxy-5-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968627
5-N-(3-chloro-2-methylphenyl)-3-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966183
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
3-N-(2,6-diethylphenyl)-5-N-(2,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate (CID 112968619) is methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(Nc2ccc(F)cc2F)n1.
What is the InChIKey of methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is RJRQLYOTPQMWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O2/c1-26-16(25)11-4-2-3-5-13(11)21-15-9-20-24-17(23-15)22-14-7-6-10(18)8-12(14)19/h2-9H,1H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 357.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).