6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one

C15H15F3N4O2 — CID 131900829

IUPAC6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(-c2ccc3c(c2)N(C)C(=O)CO3)n(CC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O2/c1-3-12-19-14(22(20-12)8-15(16,17)18)9-4-5-11-10(6-9)21(2)13(23)7-24-11/h4-6H,3,7-8H2,1-2H3
InChIKeyMYFXTHAZUJJARL-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.42
Rot. Bonds3

About 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one

6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 131900829) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID131900829
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCCc1nc(-c2ccc3c(c2)N(C)C(=O)CO3)n(CC(F)(F)F)n1
InChIInChI=1S/C15H15F3N4O2/c1-3-12-19-14(22(20-12)8-15(16,17)18)9-4-5-11-10(6-9)21(2)13(23)7-24-11/h4-6H,3,7-8H2,1-2H3
InChIKeyMYFXTHAZUJJARL-UHFFFAOYSA-N
XLogP2.42
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one (CID 131900829) is 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one is CCc1nc(-c2ccc3c(c2)N(C)C(=O)CO3)n(CC(F)(F)F)n1.
What is the InChIKey of 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is MYFXTHAZUJJARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-3-12-19-14(22(20-12)8-15(16,17)18)9-4-5-11-10(6-9)21(2)13(23)7-24-11/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one?
6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 340.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-ethyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 131900829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).