5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H12F3N5O2 — CID 3372825

IUPAC5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc[nH]n2c(=O)c1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C18H12F3N5O2/c1-10-15(16(27)26-17(25-10)23-9-24-26)22-8-13-5-6-14(28-13)11-3-2-4-12(7-11)18(19,20)21/h2-9H,1H3,(H,23,24,25)/b22-8+
InChIKeyXBYLIILDHYYPLU-GZIVZEMBSA-N
MW387.32 g/mol
LogP3.76
Rot. Bonds3

About 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3372825) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3372825
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc[nH]n2c(=O)c1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C18H12F3N5O2/c1-10-15(16(27)26-17(25-10)23-9-24-26)22-8-13-5-6-14(28-13)11-3-2-4-12(7-11)18(19,20)21/h2-9H,1H3,(H,23,24,25)/b22-8+
InChIKeyXBYLIILDHYYPLU-GZIVZEMBSA-N
XLogP3.76
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3372825) is 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc[nH]n2c(=O)c1/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XBYLIILDHYYPLU-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c1-10-15(16(27)26-17(25-10)23-9-24-26)22-8-13-5-6-14(28-13)11-3-2-4-12(7-11)18(19,20)21/h2-9H,1H3,(H,23,24,25)/b22-8+.
What are the key properties of 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 387.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3372825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).