5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C17H12F3N5O — CID 59299625

IUPAC5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(Cc3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)9-24-16(26)25-14(23-24)12-6-1-2-7-13(12)22-15(25)21/h1-8H,9H2,(H2,21,22)
InChIKeyOLXAMMXSRQKINJ-UHFFFAOYSA-N
MW359.31 g/mol
LogP2.69
Rot. Bonds2

About 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one

5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 59299625) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID59299625
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccccc2c2nn(Cc3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)9-24-16(26)25-14(23-24)12-6-1-2-7-13(12)22-15(25)21/h1-8H,9H2,(H2,21,22)
InChIKeyOLXAMMXSRQKINJ-UHFFFAOYSA-N
XLogP2.69
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 59299625) is 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is Nc1nc2ccccc2c2nn(Cc3cccc(C(F)(F)F)c3)c(=O)n12.
What is the InChIKey of 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is OLXAMMXSRQKINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c18-17(19,20)11-5-3-4-10(8-11)9-24-16(26)25-14(23-24)12-6-1-2-7-13(12)22-15(25)21/h1-8H,9H2,(H2,21,22).
What are the key properties of 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 359.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 59299625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).