2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C21H23N5O2S — CID 3214532

IUPAC2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(C)c(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)c1
InChIInChI=1S/C21H23N5O2S/c1-15-5-6-16(2)18(12-15)26-20(17-4-3-7-22-13-17)23-24-21(26)29-14-19(27)25-8-10-28-11-9-25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOENYPAPCJPSMTE-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.90
Rot. Bonds5

About 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 3214532) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID3214532
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(C)c(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)c1
InChIInChI=1S/C21H23N5O2S/c1-15-5-6-16(2)18(12-15)26-20(17-4-3-7-22-13-17)23-24-21(26)29-14-19(27)25-8-10-28-11-9-25/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyOENYPAPCJPSMTE-UHFFFAOYSA-N
XLogP2.90
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7207921
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2360333
2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 43812922
2-[[4-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1319312
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 24521007
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2549616
2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654123
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 1075067
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(2,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2376349

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 3214532) is 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc(C)c(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is OENYPAPCJPSMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-5-6-16(2)18(12-15)26-20(17-4-3-7-22-13-17)23-24-21(26)29-14-19(27)25-8-10-28-11-9-25/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 409.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 3214532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).