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

C18H18F3N5O — CID 145156777

IUPAC4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1cc(C(F)(F)F)ccc1C(C)c1nc(-c2cc(=O)[nH]c(C)n2)n[nH]1
InChIInChI=1S/C18H18F3N5O/c1-4-11-7-12(18(19,20)21)5-6-13(11)9(2)16-24-17(26-25-16)14-8-15(27)23-10(3)22-14/h5-9H,4H2,1-3H3,(H,22,23,27)(H,24,25,26)
InChIKeyWVGSZYKKGIZSFF-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.60
Rot. Bonds4

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

4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 145156777) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID145156777
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1cc(C(F)(F)F)ccc1C(C)c1nc(-c2cc(=O)[nH]c(C)n2)n[nH]1
InChIInChI=1S/C18H18F3N5O/c1-4-11-7-12(18(19,20)21)5-6-13(11)9(2)16-24-17(26-25-16)14-8-15(27)23-10(3)22-14/h5-9H,4H2,1-3H3,(H,22,23,27)(H,24,25,26)
InChIKeyWVGSZYKKGIZSFF-UHFFFAOYSA-N
XLogP3.60
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 145156777) is 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is CCc1cc(C(F)(F)F)ccc1C(C)c1nc(-c2cc(=O)[nH]c(C)n2)n[nH]1.
What is the InChIKey of 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WVGSZYKKGIZSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-4-11-7-12(18(19,20)21)5-6-13(11)9(2)16-24-17(26-25-16)14-8-15(27)23-10(3)22-14/h5-9H,4H2,1-3H3,(H,22,23,27)(H,24,25,26).
What are the key properties of 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 377.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[2-ethyl-4-(trifluoromethyl)phenyl]ethyl]-1H-1,2,4-triazol-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 145156777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).