2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C23H24N4OS — CID 43052760

IUPAC2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1-c1ccccc1C
InChIInChI=1S/C23H24N4OS/c1-5-27-21(19-9-7-6-8-16(19)3)25-26-23(27)29-14-18-13-28-22(24-18)20-11-10-15(2)12-17(20)4/h6-13H,5,14H2,1-4H3
InChIKeyBCSZTVVUQKPERB-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.84
Rot. Bonds6

About 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 43052760) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID43052760
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1-c1ccccc1C
InChIInChI=1S/C23H24N4OS/c1-5-27-21(19-9-7-6-8-16(19)3)25-26-23(27)29-14-18-13-28-22(24-18)20-11-10-15(2)12-17(20)4/h6-13H,5,14H2,1-4H3
InChIKeyBCSZTVVUQKPERB-UHFFFAOYSA-N
XLogP5.84
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole with MolForge

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Related Compounds

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24674379
4-[5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24675316
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 47022285
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(2,4-dimethylphenyl)-1,3-oxazole
CID 24675275
3-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 24675001
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 19729814
2-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24674940
2-(2,4-dimethylphenyl)-4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 24675499
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
4-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-oxazole
CID 32891357
2-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 46552334
2-(2,4-dimethylphenyl)-4-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3-oxazole
CID 30777865

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 43052760) is 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is CCn1c(SCc2coc(-c3ccc(C)cc3C)n2)nnc1-c1ccccc1C.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is BCSZTVVUQKPERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-5-27-21(19-9-7-6-8-16(19)3)25-26-23(27)29-14-18-13-28-22(24-18)20-11-10-15(2)12-17(20)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 404.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 43052760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).