5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one

C16H12FN5O — CID 59299664

IUPAC5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccc(F)cc2c2nn(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C16H12FN5O/c17-11-6-7-13-12(8-11)14-20-21(9-10-4-2-1-3-5-10)16(23)22(14)15(18)19-13/h1-8H,9H2,(H2,18,19)
InChIKeySMIDFHZJSSVGEN-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.81
Rot. Bonds2

About 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one

5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one (PubChem CID 59299664) has the molecular formula C16H12FN5O and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one.

Molecular Properties

Compound Name5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one
PubChem CID59299664
Molecular FormulaC16H12FN5O
Molecular Weight309.30 g/mol
Exact Mass309.10
IUPAC Name5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one
SMILESNc1nc2ccc(F)cc2c2nn(Cc3ccccc3)c(=O)n12
InChIInChI=1S/C16H12FN5O/c17-11-6-7-13-12(8-11)14-20-21(9-10-4-2-1-3-5-10)16(23)22(14)15(18)19-13/h1-8H,9H2,(H2,18,19)
InChIKeySMIDFHZJSSVGEN-UHFFFAOYSA-N
XLogP1.81
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The IUPAC name of 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one (CID 59299664) is 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one.
What is the SMILES notation for 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The canonical SMILES for 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one is Nc1nc2ccc(F)cc2c2nn(Cc3ccccc3)c(=O)n12.
What is the InChIKey of 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
The InChIKey is SMIDFHZJSSVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O/c17-11-6-7-13-12(8-11)14-20-21(9-10-4-2-1-3-5-10)16(23)22(14)15(18)19-13/h1-8H,9H2,(H2,18,19).
What are the key properties of 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one?
5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one has a molecular weight of 309.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-9-fluoro-[1,2,4]triazolo[4,3-c]quinazolin-3-one is sourced from PubChem (CID 59299664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).