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

C21H19ClN4OS — CID 60560232

IUPAC2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1cccc(-n2c(SCc3nc(C)c(C)o3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN4OS/c1-13-5-4-6-18(11-13)26-20(16-7-9-17(22)10-8-16)24-25-21(26)28-12-19-23-14(2)15(3)27-19/h4-11H,12H2,1-3H3
InChIKeyXPZSUEAIYLMGDI-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.79
Rot. Bonds5

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

2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 60560232) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
PubChem CID60560232
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1cccc(-n2c(SCc3nc(C)c(C)o3)nnc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN4OS/c1-13-5-4-6-18(11-13)26-20(16-7-9-17(22)10-8-16)24-25-21(26)28-12-19-23-14(2)15(3)27-19/h4-11H,12H2,1-3H3
InChIKeyXPZSUEAIYLMGDI-UHFFFAOYSA-N
XLogP5.79
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole
CID 52729529
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7175397
3-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole
CID 126100704
3-(4-chlorophenyl)-5-(2-methoxyethylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 27908422
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78763610
1-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2600857
3-(4-chlorophenyl)-5-(3-methoxypropylsulfanyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 52633740
3-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 8011841
2-(2-chlorophenyl)-5-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 42549524
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 4580241
3-(4-chlorophenyl)-4-(3-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 5239617

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole (CID 60560232) is 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole is Cc1cccc(-n2c(SCc3nc(C)c(C)o3)nnc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is XPZSUEAIYLMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-13-5-4-6-18(11-13)26-20(16-7-9-17(22)10-8-16)24-25-21(26)28-12-19-23-14(2)15(3)27-19/h4-11H,12H2,1-3H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole?
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 410.93 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 60560232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).