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

C14H12F3N5O — CID 46268291

IUPAC5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CNc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C14H12F3N5O/c1-8-5-12(23)22-13(19-8)20-11(21-22)7-18-10-4-2-3-9(6-10)14(15,16)17/h2-6,18H,7H2,1H3,(H,19,20,21)
InChIKeyOBYCRMCMDOBVOT-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.36
Rot. Bonds3

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

5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46268291) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46268291
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(CNc3cccc(C(F)(F)F)c3)nc2n1
InChIInChI=1S/C14H12F3N5O/c1-8-5-12(23)22-13(19-8)20-11(21-22)7-18-10-4-2-3-9(6-10)14(15,16)17/h2-6,18H,7H2,1H3,(H,19,20,21)
InChIKeyOBYCRMCMDOBVOT-UHFFFAOYSA-N
XLogP2.36
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46268291) is 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(CNc3cccc(C(F)(F)F)c3)nc2n1.
What is the InChIKey of 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OBYCRMCMDOBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-8-5-12(23)22-13(19-8)20-11(21-22)7-18-10-4-2-3-9(6-10)14(15,16)17/h2-6,18H,7H2,1H3,(H,19,20,21).
What are the key properties of 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 323.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46268291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).