5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C25H18F3N5O2 — CID 46274669

IUPAC5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)nc3c(-c4cccc(C(F)(F)F)c4)n[nH]n3c2c1)c1ccccc1
InChIInChI=1S/C25H18F3N5O2/c1-14(15-6-3-2-4-7-15)29-23(34)17-10-11-19-20(13-17)33-22(30-24(19)35)21(31-32-33)16-8-5-9-18(12-16)25(26,27)28/h2-14,32H,1H3,(H,29,34)
InChIKeyMJINLJOCTJVBFA-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.75
Rot. Bonds4

About 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide

5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 46274669) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID46274669
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESCC(NC(=O)c1ccc2c(=O)nc3c(-c4cccc(C(F)(F)F)c4)n[nH]n3c2c1)c1ccccc1
InChIInChI=1S/C25H18F3N5O2/c1-14(15-6-3-2-4-7-15)29-23(34)17-10-11-19-20(13-17)33-22(30-24(19)35)21(31-32-33)16-8-5-9-18(12-16)25(26,27)28/h2-14,32H,1H3,(H,29,34)
InChIKeyMJINLJOCTJVBFA-UHFFFAOYSA-N
XLogP4.75
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 46274669) is 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide is CC(NC(=O)c1ccc2c(=O)nc3c(-c4cccc(C(F)(F)F)c4)n[nH]n3c2c1)c1ccccc1.
What is the InChIKey of 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is MJINLJOCTJVBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-14(15-6-3-2-4-7-15)29-23(34)17-10-11-19-20(13-17)33-22(30-24(19)35)21(31-32-33)16-8-5-9-18(12-16)25(26,27)28/h2-14,32H,1H3,(H,29,34).
What are the key properties of 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(1-phenylethyl)-3-[3-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 46274669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).