2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole

C22H18N4OS — CID 32993711

IUPAC2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole
SMILESCc1ccc(-c2nc(CSc3nnc4cc(C)c5ccccc5n34)co2)cc1
InChIInChI=1S/C22H18N4OS/c1-14-7-9-16(10-8-14)21-23-17(12-27-21)13-28-22-25-24-20-11-15(2)18-5-3-4-6-19(18)26(20)22/h3-12H,13H2,1-2H3
InChIKeyRGMCPGJXZODXBQ-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.45
Rot. Bonds4

About 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole

2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole (PubChem CID 32993711) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole
PubChem CID32993711
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole
SMILESCc1ccc(-c2nc(CSc3nnc4cc(C)c5ccccc5n34)co2)cc1
InChIInChI=1S/C22H18N4OS/c1-14-7-9-16(10-8-14)21-23-17(12-27-21)13-28-22-25-24-20-11-15(2)18-5-3-4-6-19(18)26(20)22/h3-12H,13H2,1-2H3
InChIKeyRGMCPGJXZODXBQ-UHFFFAOYSA-N
XLogP5.45
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole with MolForge

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Related Compounds

4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 40567953
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24668915
3-methyl-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2-oxazole
CID 18099710
5-(furan-2-yl)-3-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2-oxazole
CID 18201699
2-ethyl-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 18130571
3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40658855
4-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 32891357
1-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31721966
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 2561366
2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenylethanol
CID 110879321
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666094
2-(4-methylphenyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-oxazole
CID 32787581

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole (CID 32993711) is 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole is Cc1ccc(-c2nc(CSc3nnc4cc(C)c5ccccc5n34)co2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole?
The InChIKey is RGMCPGJXZODXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-14-7-9-16(10-8-14)21-23-17(12-27-21)13-28-22-25-24-20-11-15(2)18-5-3-4-6-19(18)26(20)22/h3-12H,13H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole?
2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole has a molecular weight of 386.48 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 32993711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).