4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

C18H22N4OS — CID 136572166

IUPAC4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCc1ccccc1-c1nnc(SCc2nc(C(C)(C)C)co2)n1C
InChIInChI=1S/C18H22N4OS/c1-12-8-6-7-9-13(12)16-20-21-17(22(16)5)24-11-15-19-14(10-23-15)18(2,3)4/h6-10H,11H2,1-5H3
InChIKeyXMHPHNNJSOONOX-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.37
Rot. Bonds4

About 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole

4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 136572166) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID136572166
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCc1ccccc1-c1nnc(SCc2nc(C(C)(C)C)co2)n1C
InChIInChI=1S/C18H22N4OS/c1-12-8-6-7-9-13(12)16-20-21-17(22(16)5)24-11-15-19-14(10-23-15)18(2,3)4/h6-10H,11H2,1-5H3
InChIKeyXMHPHNNJSOONOX-UHFFFAOYSA-N
XLogP4.37
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole with MolForge

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Related Compounds

5-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 7814862
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39351092
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952093
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
2-(2-methylphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656440
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110
7-methyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 2108409
3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 110879409
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3994616
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 136572166) is 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is Cc1ccccc1-c1nnc(SCc2nc(C(C)(C)C)co2)n1C.
What is the InChIKey of 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is XMHPHNNJSOONOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-8-6-7-9-13(12)16-20-21-17(22(16)5)24-11-15-19-14(10-23-15)18(2,3)4/h6-10H,11H2,1-5H3.
What are the key properties of 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 342.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 136572166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).