N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide

C21H20N4OS — CID 46303689

IUPACN-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCSc2nnc3ccc4ccccc4n23)c1
InChIInChI=1S/C21H20N4OS/c1-14-11-15(2)13-17(12-14)22-20(26)9-10-27-21-24-23-19-8-7-16-5-3-4-6-18(16)25(19)21/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)
InChIKeyHPHJRLMZAWXWAX-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.62
Rot. Bonds5

About N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide

N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide (PubChem CID 46303689) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
PubChem CID46303689
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC NameN-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
SMILESCc1cc(C)cc(NC(=O)CCSc2nnc3ccc4ccccc4n23)c1
InChIInChI=1S/C21H20N4OS/c1-14-11-15(2)13-17(12-14)22-20(26)9-10-27-21-24-23-19-8-7-16-5-3-4-6-18(16)25(19)21/h3-8,11-13H,9-10H2,1-2H3,(H,22,26)
InChIKeyHPHJRLMZAWXWAX-UHFFFAOYSA-N
XLogP4.62
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303692
N-(5-chloro-2-methylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide
CID 46303693
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 4181210
methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303772
4-(4-methylphenyl)-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxamide
CID 46303776
N-(2-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 9125389
N-(4-fluorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 23965941
2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 39758131
2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 983882
N-(3-chlorophenyl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 46303914
N-[4-(diethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 23611456
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)butanamide
CID 46300796

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide (CID 46303689) is N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide is Cc1cc(C)cc(NC(=O)CCSc2nnc3ccc4ccccc4n23)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide?
The InChIKey is HPHJRLMZAWXWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-11-15(2)13-17(12-14)22-20(26)9-10-27-21-24-23-19-8-7-16-5-3-4-6-18(16)25(19)21/h3-8,11-13H,9-10H2,1-2H3,(H,22,26).
What are the key properties of N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide?
N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide has a molecular weight of 376.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanamide is sourced from PubChem (CID 46303689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).