5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H11F3N4O3 — CID 16762058

IUPAC5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1OC
InChIInChI=1S/C14H11F3N4O3/c1-23-9-4-3-7(5-10(9)24-2)8-6-11(22)21-13(18-8)19-12(20-21)14(15,16)17/h3-6H,1-2H3,(H,18,19,20)
InChIKeyWTHULFFLSZIPNK-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.12
Rot. Bonds3

About 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 16762058) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID16762058
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1OC
InChIInChI=1S/C14H11F3N4O3/c1-23-9-4-3-7(5-10(9)24-2)8-6-11(22)21-13(18-8)19-12(20-21)14(15,16)17/h3-6H,1-2H3,(H,18,19,20)
InChIKeyWTHULFFLSZIPNK-UHFFFAOYSA-N
XLogP2.12
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 16762058) is 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WTHULFFLSZIPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c1-23-9-4-3-7(5-10(9)24-2)8-6-11(22)21-13(18-8)19-12(20-21)14(15,16)17/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 340.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 16762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).