(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate

C17H15F3N6O2 — CID 162543577

IUPAC(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate
SMILESC/N=C(/C=C(N)C(F)(F)F)OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C17H15F3N6O2/c1-22-13(8-12(21)17(18,19)20)28-9-11-7-14(27)26-16(23-11)24-15(25-26)10-5-3-2-4-6-10/h2-8H,9,21H2,1H3,(H,23,24,25)/b12-8?,22-13-
InChIKeyCIIJGBOPOODUOE-PVALYFADSA-N
MW392.34 g/mol
LogP2.03
Rot. Bonds4

About (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate

(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate (PubChem CID 162543577) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate.

Molecular Properties

Compound Name(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate
PubChem CID162543577
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate
SMILESC/N=C(/C=C(N)C(F)(F)F)OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C17H15F3N6O2/c1-22-13(8-12(21)17(18,19)20)28-9-11-7-14(27)26-16(23-11)24-15(25-26)10-5-3-2-4-6-10/h2-8H,9,21H2,1H3,(H,23,24,25)/b12-8?,22-13-
InChIKeyCIIJGBOPOODUOE-PVALYFADSA-N
XLogP2.03
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
The IUPAC name of (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate (CID 162543577) is (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate.
What is the SMILES notation for (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
The canonical SMILES for (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate is C/N=C(/C=C(N)C(F)(F)F)OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
The InChIKey is CIIJGBOPOODUOE-PVALYFADSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c1-22-13(8-12(21)17(18,19)20)28-9-11-7-14(27)26-16(23-11)24-15(25-26)10-5-3-2-4-6-10/h2-8H,9,21H2,1H3,(H,23,24,25)/b12-8?,22-13-.
What are the key properties of (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate?
(7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate has a molecular weight of 392.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl 3-amino-4,4,4-trifluoro-N-methylbut-2-enimidate is sourced from PubChem (CID 162543577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).