6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one

C17H19F4N5O — CID 146676797

IUPAC6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc(C(C)c3ccc(C(F)(F)F)cc3F)n2C)N1
InChIInChI=1S/C17H19F4N5O/c1-8(11-5-4-10(6-12(11)18)17(19,20)21)15-24-25-16(26(15)3)13-7-14(27)23-9(2)22-13/h4-6,8-9,13,22H,7H2,1-3H3,(H,23,27)
InChIKeyBFTFXNRJHPDBHJ-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.62
Rot. Bonds3

About 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one

6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676797) has the molecular formula C17H19F4N5O and a molecular weight of 385.37 g/mol. Its IUPAC name is 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676797
Molecular FormulaC17H19F4N5O
Molecular Weight385.37 g/mol
Exact Mass385.15
IUPAC Name6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nnc(C(C)c3ccc(C(F)(F)F)cc3F)n2C)N1
InChIInChI=1S/C17H19F4N5O/c1-8(11-5-4-10(6-12(11)18)17(19,20)21)15-24-25-16(26(15)3)13-7-14(27)23-9(2)22-13/h4-6,8-9,13,22H,7H2,1-3H3,(H,23,27)
InChIKeyBFTFXNRJHPDBHJ-UHFFFAOYSA-N
XLogP2.62
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one (CID 146676797) is 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2nnc(C(C)c3ccc(C(F)(F)F)cc3F)n2C)N1.
What is the InChIKey of 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is BFTFXNRJHPDBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N5O/c1-8(11-5-4-10(6-12(11)18)17(19,20)21)15-24-25-16(26(15)3)13-7-14(27)23-9(2)22-13/h4-6,8-9,13,22H,7H2,1-3H3,(H,23,27).
What are the key properties of 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one?
6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 385.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).