methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate

C15H12F3N5O3 — CID 66875114

IUPACmethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3CCn4c(nnc4C(F)(F)F)C3)nc12
InChIInChI=1S/C15H12F3N5O3/c1-25-12(24)8-3-2-4-9-11(8)19-14(26-9)22-5-6-23-10(7-22)20-21-13(23)15(16,17)18/h2-4H,5-7H2,1H3
InChIKeyFXXCJKIXHGWNGT-UHFFFAOYSA-N
MW367.29 g/mol
LogP2.24
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate

methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate (PubChem CID 66875114) has the molecular formula C15H12F3N5O3 and a molecular weight of 367.29 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate
PubChem CID66875114
Molecular FormulaC15H12F3N5O3
Molecular Weight367.29 g/mol
Exact Mass367.09
IUPAC Namemethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(N3CCn4c(nnc4C(F)(F)F)C3)nc12
InChIInChI=1S/C15H12F3N5O3/c1-25-12(24)8-3-2-4-9-11(8)19-14(26-9)22-5-6-23-10(7-22)20-21-13(23)15(16,17)18/h2-4H,5-7H2,1H3
InChIKeyFXXCJKIXHGWNGT-UHFFFAOYSA-N
XLogP2.24
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate (CID 66875114) is methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(N3CCn4c(nnc4C(F)(F)F)C3)nc12.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate?
The InChIKey is FXXCJKIXHGWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3/c1-25-12(24)8-3-2-4-9-11(8)19-14(26-9)22-5-6-23-10(7-22)20-21-13(23)15(16,17)18/h2-4H,5-7H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate?
methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 66875114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).