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

C22H22N4O2S — CID 4821189

IUPAC2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
SMILESCOc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C(C)C)cc1
InChIInChI=1S/C22H22N4O2S/c1-15(2)26-21(17-9-11-18(27-3)12-10-17)24-25-22(26)29-14-20-23-13-19(28-20)16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
InChIKeyXUQYUYPXMBOOGJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.48
Rot. Bonds7

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

2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (PubChem CID 4821189) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
PubChem CID4821189
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
SMILESCOc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C(C)C)cc1
InChIInChI=1S/C22H22N4O2S/c1-15(2)26-21(17-9-11-18(27-3)12-10-17)24-25-22(26)29-14-20-23-13-19(28-20)16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
InChIKeyXUQYUYPXMBOOGJ-UHFFFAOYSA-N
XLogP5.48
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 7813861
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30443346
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 17483591
3-[(4-methoxyphenyl)methyl]-5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 4825282
3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2699613
3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-amine
CID 8783179
4-[[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]methylsulfanyl]-6-methyl-1,3,5-triazin-2-amine
CID 172692203
2-[(4-methoxyphenoxy)methyl]-5-phenyl-1,3-oxazole
CID 24961512
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 4793213
tert-butyl 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7277975

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole (CID 4821189) is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is COc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C(C)C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
The InChIKey is XUQYUYPXMBOOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(2)26-21(17-9-11-18(27-3)12-10-17)24-25-22(26)29-14-20-23-13-19(28-20)16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole?
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole has a molecular weight of 406.51 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 4821189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).