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

C22H26N4O2S — CID 647244

IUPAC4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCOc1ccccc1-c1nnc(SCCN2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H26N4O2S/c1-17-7-9-18(10-8-17)26-21(19-5-3-4-6-20(19)27-2)23-24-22(26)29-16-13-25-11-14-28-15-12-25/h3-10H,11-16H2,1-2H3
InChIKeyKXBSLTFREFEBNA-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.68
Rot. Bonds7

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

4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 647244) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID647244
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCOc1ccccc1-c1nnc(SCCN2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C22H26N4O2S/c1-17-7-9-18(10-8-17)26-21(19-5-3-4-6-20(19)27-2)23-24-22(26)29-16-13-25-11-14-28-15-12-25/h3-10H,11-16H2,1-2H3
InChIKeyKXBSLTFREFEBNA-UHFFFAOYSA-N
XLogP3.68
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 663191
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
Asn02563583
CID 3167869
N,N-diethyl-4-[3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 662393
4-(4-Methoxyphenyl)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylthio]-1,2,4-triazole
CID 1424303
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-(2-Methoxyphenyl)-8-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,8-diazaspiro[4.5]decane
CID 137637817
2-(2-Methoxyphenyl)-7-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[3.5]nonane
CID 137640376
7-(2-Methoxyphenyl)-2-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,7-diazaspiro[3.4]octane
CID 137641643
3-(2-Methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 137645406
2-(2-Methoxyphenyl)-6-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,6-diazaspiro[3.3]heptane
CID 137649540

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 647244) is 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is COc1ccccc1-c1nnc(SCCN2CCOCC2)n1-c1ccc(C)cc1.
What is the InChIKey of 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is KXBSLTFREFEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-17-7-9-18(10-8-17)26-21(19-5-3-4-6-20(19)27-2)23-24-22(26)29-16-13-25-11-14-28-15-12-25/h3-10H,11-16H2,1-2H3.
What are the key properties of 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 410.54 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 647244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).