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

C18H17F4N5O — CID 137029178

IUPAC4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc(C(C)(C)c3ccc(C(F)(F)F)cc3F)n2C)cc(=O)[nH]1
InChIInChI=1S/C18H17F4N5O/c1-9-23-13(8-14(28)24-9)15-25-26-16(27(15)4)17(2,3)11-6-5-10(7-12(11)19)18(20,21)22/h5-8H,1-4H3,(H,23,24,28)
InChIKeyAMJYLZQCGHJLAQ-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.36
Rot. Bonds3

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

4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029178) has the molecular formula C18H17F4N5O and a molecular weight of 395.36 g/mol. Its IUPAC name is 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029178
Molecular FormulaC18H17F4N5O
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2nnc(C(C)(C)c3ccc(C(F)(F)F)cc3F)n2C)cc(=O)[nH]1
InChIInChI=1S/C18H17F4N5O/c1-9-23-13(8-14(28)24-9)15-25-26-16(27(15)4)17(2,3)11-6-5-10(7-12(11)19)18(20,21)22/h5-8H,1-4H3,(H,23,24,28)
InChIKeyAMJYLZQCGHJLAQ-UHFFFAOYSA-N
XLogP3.36
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029178) is 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2nnc(C(C)(C)c3ccc(C(F)(F)F)cc3F)n2C)cc(=O)[nH]1.
What is the InChIKey of 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is AMJYLZQCGHJLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O/c1-9-23-13(8-14(28)24-9)15-25-26-16(27(15)4)17(2,3)11-6-5-10(7-12(11)19)18(20,21)22/h5-8H,1-4H3,(H,23,24,28).
What are the key properties of 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 395.36 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[2-fluoro-4-(trifluoromethyl)phenyl]propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).