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

C13H9F3N4O2 — CID 4892457

IUPAC5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C13H9F3N4O2/c1-22-8-4-2-7(3-5-8)9-6-10(21)20-12(17-9)18-11(19-20)13(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyZMDQIRLVVJOLPO-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.11
Rot. Bonds2

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

5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 4892457) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID4892457
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C13H9F3N4O2/c1-22-8-4-2-7(3-5-8)9-6-10(21)20-12(17-9)18-11(19-20)13(14,15)16/h2-6H,1H3,(H,17,18,19)
InChIKeyZMDQIRLVVJOLPO-UHFFFAOYSA-N
XLogP2.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-6-(4-methoxyphenyl)pyrimidin-4-ol
CID 135648979
5-ethyl-3-(4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 971409
7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454642
3-(4-Methoxyphenyl)-7,8-dimethyl-pyrimido[1,2-b][1,2,4,5]tetrazin-6-one
CID 510944
Methyl [7-hydroxy-2-(4-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 666850
6-benzyl-2-(4-methoxyphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 667143
2-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrazolo[1,5-a]pyrimidin-8-ol
CID 807711
2-(phenoxymethyl)-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1266350
2-(4-Methoxyphenyl)-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 1851458
6-chloro-2-[(4-methoxyphenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2037556
3-(4-methoxyphenyl)-2-methyl-5-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 3157234
3-(4-methoxyphenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 867736

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 4892457) is 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZMDQIRLVVJOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c1-22-8-4-2-7(3-5-8)9-6-10(21)20-12(17-9)18-11(19-20)13(14,15)16/h2-6H,1H3,(H,17,18,19).
What are the key properties of 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 310.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4892457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).