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

C18H14F3N5O2 — CID 112968274

IUPACmethyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N5O2/c1-28-16(27)13-4-2-3-5-14(13)24-15-10-22-26-17(25-15)23-12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyXEPIAIKESQLYKK-UHFFFAOYSA-N
MW389.34 g/mol
LogP4.16
Rot. Bonds5

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

methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate (PubChem CID 112968274) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
PubChem CID112968274
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Namemethyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H14F3N5O2/c1-28-16(27)13-4-2-3-5-14(13)24-15-10-22-26-17(25-15)23-12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3,(H2,23,24,25,26)
InChIKeyXEPIAIKESQLYKK-UHFFFAOYSA-N
XLogP4.16
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-(3,5-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963601
ethyl 2-[[3-(4-methoxyanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112967449
5-N-(2-propan-2-ylphenyl)-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964640
methyl 2-[[3-(2,4-difluoroanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112968619
2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112968284
methyl 2-[[5-(2,4-dimethylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112962994
methyl 2-[[3-(prop-2-enylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112939821
ethyl 2-[[5-(4-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112967384
3-N-(4-ethylphenyl)-5-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112964268
methyl 2-[[3-[(4-methylphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112948823

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate (CID 112968274) is methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cnnc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate?
The InChIKey is XEPIAIKESQLYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-28-16(27)13-4-2-3-5-14(13)24-15-10-22-26-17(25-15)23-12-8-6-11(7-9-12)18(19,20)21/h2-10H,1H3,(H2,23,24,25,26).
What are the key properties of methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate?
methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate has a molecular weight of 389.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]amino]benzoate is sourced from PubChem (CID 112968274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).