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

C15H11F3N4O — CID 70513834

IUPAC1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)c(=O)c(-c2ncn[nH]2)c1
InChIInChI=1S/C15H11F3N4O/c1-22-6-11(9-3-2-4-10(5-9)15(16,17)18)13(23)12(7-22)14-19-8-20-21-14/h2-8H,1H3,(H,19,20,21)
InChIKeyRQELOVXBXAVBCJ-UHFFFAOYSA-N
MW320.27 g/mol
LogP2.86
Rot. Bonds2

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

1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (PubChem CID 70513834) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.

Molecular Properties

Compound Name1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
PubChem CID70513834
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
SMILESCn1cc(-c2cccc(C(F)(F)F)c2)c(=O)c(-c2ncn[nH]2)c1
InChIInChI=1S/C15H11F3N4O/c1-22-6-11(9-3-2-4-10(5-9)15(16,17)18)13(23)12(7-22)14-19-8-20-21-14/h2-8H,1H3,(H,19,20,21)
InChIKeyRQELOVXBXAVBCJ-UHFFFAOYSA-N
XLogP2.86
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The IUPAC name of 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one (CID 70513834) is 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one.
What is the SMILES notation for 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The canonical SMILES for 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is Cn1cc(-c2cccc(C(F)(F)F)c2)c(=O)c(-c2ncn[nH]2)c1.
What is the InChIKey of 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
The InChIKey is RQELOVXBXAVBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-22-6-11(9-3-2-4-10(5-9)15(16,17)18)13(23)12(7-22)14-19-8-20-21-14/h2-8H,1H3,(H,19,20,21).
What are the key properties of 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one?
1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one has a molecular weight of 320.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1H-1,2,4-triazol-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridin-4-one is sourced from PubChem (CID 70513834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).