methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate

C18H13F3N4O2 — CID 59153862

IUPACmethyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3cc(C)cc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C18H13F3N4O2/c1-10-7-13(9-14(8-10)18(19,20)21)16-24-22-15(23-25-16)11-3-5-12(6-4-11)17(26)27-2/h3-9H,1-2H3
InChIKeyYQBJZYHEAFWHTL-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.71
Rot. Bonds3

About methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate

methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate (PubChem CID 59153862) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate
PubChem CID59153862
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Namemethyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3cc(C)cc(C(F)(F)F)c3)nn2)cc1
InChIInChI=1S/C18H13F3N4O2/c1-10-7-13(9-14(8-10)18(19,20)21)16-24-22-15(23-25-16)11-3-5-12(6-4-11)17(26)27-2/h3-9H,1-2H3
InChIKeyYQBJZYHEAFWHTL-UHFFFAOYSA-N
XLogP3.71
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate?
The IUPAC name of methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate (CID 59153862) is methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3cc(C)cc(C(F)(F)F)c3)nn2)cc1.
What is the InChIKey of methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate?
The InChIKey is YQBJZYHEAFWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c1-10-7-13(9-14(8-10)18(19,20)21)16-24-22-15(23-25-16)11-3-5-12(6-4-11)17(26)27-2/h3-9H,1-2H3.
What are the key properties of methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate?
methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate has a molecular weight of 374.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoate is sourced from PubChem (CID 59153862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).