4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C13H12ClN5OS — CID 719121

IUPAC4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(Cl)=CCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIInChI=1S/C13H12ClN5OS/c1-8(14)6-7-21-13-17-16-12-18(13)10-5-3-2-4-9(10)11(20)19(12)15/h2-6H,7,15H2,1H3
InChIKeyYQXAMWKJCUVOPF-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.99
Rot. Bonds3

About 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 719121) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID719121
Molecular FormulaC13H12ClN5OS
Molecular Weight321.79 g/mol
Exact Mass321.05
IUPAC Name4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCC(Cl)=CCSc1nnc2n(N)c(=O)c3ccccc3n12
InChIInChI=1S/C13H12ClN5OS/c1-8(14)6-7-21-13-17-16-12-18(13)10-5-3-2-4-9(10)11(20)19(12)15/h2-6H,7,15H2,1H3
InChIKeyYQXAMWKJCUVOPF-UHFFFAOYSA-N
XLogP1.99
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-amino-1-butylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2196874
1-(3-methylbut-2-enylsulfanyl)-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713424
1-(2-oxopropylsulfanyl)-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493344
3-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 26487114
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
1-(5-hydroxypentylsulfanyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60613770
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2705448
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
1-[2-(4-fluorophenyl)-2-hydroxyethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55514937

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 719121) is 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(Cl)=CCSc1nnc2n(N)c(=O)c3ccccc3n12.
What is the InChIKey of 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is YQXAMWKJCUVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c1-8(14)6-7-21-13-17-16-12-18(13)10-5-3-2-4-9(10)11(20)19(12)15/h2-6H,7,15H2,1H3.
What are the key properties of 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 321.79 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-chlorobut-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 719121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).