4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H15N5OS — CID 2196874

IUPAC4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIInChI=1S/C13H15N5OS/c1-2-3-8-20-13-16-15-12-17(13)10-7-5-4-6-9(10)11(19)18(12)14/h4-7H,2-3,8,14H2,1H3
InChIKeyPHFHSJYRYIZVLC-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.65
Rot. Bonds4

About 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2196874) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID2196874
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCCCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIInChI=1S/C13H15N5OS/c1-2-3-8-20-13-16-15-12-17(13)10-7-5-4-6-9(10)11(19)18(12)14/h4-7H,2-3,8,14H2,1H3
InChIKeyPHFHSJYRYIZVLC-UHFFFAOYSA-N
XLogP1.65
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2196874) is 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCCSc1nnc2n(N)c(=O)c3ccccc3n12.
What is the InChIKey of 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PHFHSJYRYIZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-2-3-8-20-13-16-15-12-17(13)10-7-5-4-6-9(10)11(19)18(12)14/h4-7H,2-3,8,14H2,1H3.
What are the key properties of 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 289.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2196874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).