8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C22H20ClN5O2S — CID 156557500

IUPAC8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClN5O2S/c1-22(2,31(4,29)30)11-10-15-6-5-7-17(12-15)27(3)20-18-9-8-16(23)13-19(18)28-14-24-26-21(28)25-20/h5-9,12-14H,1-4H3
InChIKeyDFHKMFMNAOEHKQ-UHFFFAOYSA-N
MW453.96 g/mol
LogP3.87
Rot. Bonds3

About 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156557500) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156557500
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C22H20ClN5O2S/c1-22(2,31(4,29)30)11-10-15-6-5-7-17(12-15)27(3)20-18-9-8-16(23)13-19(18)28-14-24-26-21(28)25-20/h5-9,12-14H,1-4H3
InChIKeyDFHKMFMNAOEHKQ-UHFFFAOYSA-N
XLogP3.87
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156557500) is 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(C#CC(C)(C)S(C)(=O)=O)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is DFHKMFMNAOEHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c1-22(2,31(4,29)30)11-10-15-6-5-7-17(12-15)27(3)20-18-9-8-16(23)13-19(18)28-14-24-26-21(28)25-20/h5-9,12-14H,1-4H3.
What are the key properties of 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 453.96 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-methyl-N-[3-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156557500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).