1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H14FN5O — CID 162669147

IUPAC1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNc1nnc2n(CCc3ccccc3)c(=O)c3cc(F)ccc3n12
InChIInChI=1S/C17H14FN5O/c18-12-6-7-14-13(10-12)15(24)22(17-21-20-16(19)23(14)17)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,19,20)
InChIKeyKGTKDLFXVPRUKS-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.01
Rot. Bonds3

About 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 162669147) has the molecular formula C17H14FN5O and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID162669147
Molecular FormulaC17H14FN5O
Molecular Weight323.33 g/mol
Exact Mass323.12
IUPAC Name1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESNc1nnc2n(CCc3ccccc3)c(=O)c3cc(F)ccc3n12
InChIInChI=1S/C17H14FN5O/c18-12-6-7-14-13(10-12)15(24)22(17-21-20-16(19)23(14)17)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,19,20)
InChIKeyKGTKDLFXVPRUKS-UHFFFAOYSA-N
XLogP2.01
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 162669147) is 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Nc1nnc2n(CCc3ccccc3)c(=O)c3cc(F)ccc3n12.
What is the InChIKey of 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is KGTKDLFXVPRUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O/c18-12-6-7-14-13(10-12)15(24)22(17-21-20-16(19)23(14)17)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,19,20).
What are the key properties of 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 323.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-fluoro-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 162669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).