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

C20H16F3N5O — CID 53044370

IUPAC2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2nc3nc(CNc4cccc(C(F)(F)F)c4)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H16F3N5O/c1-12-4-2-5-13(8-12)18-26-19-25-16(10-17(29)28(19)27-18)11-24-15-7-3-6-14(9-15)20(21,22)23/h2-10,24H,11H2,1H3,(H,25,26,27)
InChIKeyPXZJXIOXXHRVNH-UHFFFAOYSA-N
MW399.38 g/mol
LogP4.02
Rot. Bonds4

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

2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53044370) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53044370
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cccc(-c2nc3nc(CNc4cccc(C(F)(F)F)c4)cc(=O)n3[nH]2)c1
InChIInChI=1S/C20H16F3N5O/c1-12-4-2-5-13(8-12)18-26-19-25-16(10-17(29)28(19)27-18)11-24-15-7-3-6-14(9-15)20(21,22)23/h2-10,24H,11H2,1H3,(H,25,26,27)
InChIKeyPXZJXIOXXHRVNH-UHFFFAOYSA-N
XLogP4.02
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53044370) is 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cccc(-c2nc3nc(CNc4cccc(C(F)(F)F)c4)cc(=O)n3[nH]2)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PXZJXIOXXHRVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-12-4-2-5-13(8-12)18-26-19-25-16(10-17(29)28(19)27-18)11-24-15-7-3-6-14(9-15)20(21,22)23/h2-10,24H,11H2,1H3,(H,25,26,27).
What are the key properties of 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 399.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53044370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).