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

C26H22N4OS — CID 2561366

IUPAC4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESCc1ccc(-n2c(SCc3coc(-c4ccccc4)n3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C26H22N4OS/c1-18-13-14-23(15-19(18)2)30-24(20-9-5-3-6-10-20)28-29-26(30)32-17-22-16-31-25(27-22)21-11-7-4-8-12-21/h3-16H,17H2,1-2H3
InChIKeyPODQJNNXVIKIFA-UHFFFAOYSA-N
MW438.56 g/mol
LogP6.50
Rot. Bonds6

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

4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole (PubChem CID 2561366) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
PubChem CID2561366
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
SMILESCc1ccc(-n2c(SCc3coc(-c4ccccc4)n3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C26H22N4OS/c1-18-13-14-23(15-19(18)2)30-24(20-9-5-3-6-10-20)28-29-26(30)32-17-22-16-31-25(27-22)21-11-7-4-8-12-21/h3-16H,17H2,1-2H3
InChIKeyPODQJNNXVIKIFA-UHFFFAOYSA-N
XLogP6.50
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31723229
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 2566188
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 55441820
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31712517
N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 8870588
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
4-[[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 16601807
3-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 33278855
2-(4-methylphenyl)-4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,3-oxazole
CID 32993711

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole (CID 2561366) is 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole is Cc1ccc(-n2c(SCc3coc(-c4ccccc4)n3)nnc2-c2ccccc2)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
The InChIKey is PODQJNNXVIKIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c1-18-13-14-23(15-19(18)2)30-24(20-9-5-3-6-10-20)28-29-26(30)32-17-22-16-31-25(27-22)21-11-7-4-8-12-21/h3-16H,17H2,1-2H3.
What are the key properties of 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole?
4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole has a molecular weight of 438.56 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole is sourced from PubChem (CID 2561366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).