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

C16H17F4N5O — CID 146676796

IUPAC6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3F)n[nH]2)N1
InChIInChI=1S/C16H17F4N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-5,7-8,12,21H,6H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyGMGRKFTUXJQTJA-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.61
Rot. Bonds3

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

6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 146676796) has the molecular formula C16H17F4N5O and a molecular weight of 371.34 g/mol. Its IUPAC name is 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID146676796
Molecular FormulaC16H17F4N5O
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC Name6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3F)n[nH]2)N1
InChIInChI=1S/C16H17F4N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-5,7-8,12,21H,6H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyGMGRKFTUXJQTJA-UHFFFAOYSA-N
XLogP2.61
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one (CID 146676796) is 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2nc(C(C)c3ccc(C(F)(F)F)cc3F)n[nH]2)N1.
What is the InChIKey of 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is GMGRKFTUXJQTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N5O/c1-7(10-4-3-9(5-11(10)17)16(18,19)20)14-23-15(25-24-14)12-6-13(26)22-8(2)21-12/h3-5,7-8,12,21H,6H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one?
6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 371.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-5-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 146676796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).