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

C25H22N4O2S — CID 159895456

IUPAC4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOc1ccccc1-n1c(CCc2coc(-c3ccc(C)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C25H22N4O2S/c1-17-9-11-18(12-10-17)25-26-19(16-31-25)13-14-23-27-28-24(22-8-5-15-32-22)29(23)20-6-3-4-7-21(20)30-2/h3-12,15-16H,13-14H2,1-2H3
InChIKeyNVHBOZQQWUZQOX-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.75
Rot. Bonds7

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

4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 159895456) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID159895456
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCOc1ccccc1-n1c(CCc2coc(-c3ccc(C)cc3)n2)nnc1-c1cccs1
InChIInChI=1S/C25H22N4O2S/c1-17-9-11-18(12-10-17)25-26-19(16-31-25)13-14-23-27-28-24(22-8-5-15-32-22)29(23)20-6-3-4-7-21(20)30-2/h3-12,15-16H,13-14H2,1-2H3
InChIKeyNVHBOZQQWUZQOX-UHFFFAOYSA-N
XLogP5.75
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenyl)-4-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666015
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264
4-(2-methoxyphenyl)-N'-methyl-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]piperazine-1-carboximidamide
CID 111133619
4-(2-methoxyphenyl)-3-phenylmethoxy-5-thiophen-2-yl-1,2,4-triazole
CID 118541876
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 157395774
3-[(2,5-dimethylphenyl)methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 7857552
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24670825
N-(2,5-dimethylphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780430
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine
CID 155197398

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole (CID 159895456) is 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole is COc1ccccc1-n1c(CCc2coc(-c3ccc(C)cc3)n2)nnc1-c1cccs1.
What is the InChIKey of 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is NVHBOZQQWUZQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-9-11-18(12-10-17)25-26-19(16-31-25)13-14-23-27-28-24(22-8-5-15-32-22)29(23)20-6-3-4-7-21(20)30-2/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole?
4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 442.54 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]ethyl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 159895456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).