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

C20H21N5O2S — CID 646352

IUPAC2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C20H21N5O2S/c1-15-4-6-17(7-5-15)25-19(16-3-2-8-21-13-16)22-23-20(25)28-14-18(26)24-9-11-27-12-10-24/h2-8,13H,9-12,14H2,1H3
InChIKeyXBKYEJFEHGZLOP-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.59
Rot. Bonds5

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

2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 646352) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID646352
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESCc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C20H21N5O2S/c1-15-4-6-17(7-5-15)25-19(16-3-2-8-21-13-16)22-23-20(25)28-14-18(26)24-9-11-27-12-10-24/h2-8,13H,9-12,14H2,1H3
InChIKeyXBKYEJFEHGZLOP-UHFFFAOYSA-N
XLogP2.59
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl {[4-methyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 865924
(4-Benzyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 645584
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
1-Morpholin-4-yl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 893404
N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2472329
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 3984871
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
1-Piperidin-1-yl-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7532116
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(pyridin-4-yl)ethylidene]acetohydrazide
CID 5805048
2-(4-Phenethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 645730

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 646352) is 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2cccnc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is XBKYEJFEHGZLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-15-4-6-17(7-5-15)25-19(16-3-2-8-21-13-16)22-23-20(25)28-14-18(26)24-9-11-27-12-10-24/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 395.49 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 646352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).