(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

C22H24N4O2S — CID 40657342

IUPAC(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESCc1ccc(-n2c(C)nnc2S[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-16-8-10-19(11-9-16)26-17(2)23-24-22(26)29-20(18-6-4-3-5-7-18)21(27)25-12-14-28-15-13-25/h3-11,20H,12-15H2,1-2H3/t20-/m0/s1
InChIKeyUUWMBUBSCHSIIB-FQEVSTJZSA-N
MW408.53 g/mol
LogP3.58
Rot. Bonds5

About (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone

(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (PubChem CID 40657342) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
PubChem CID40657342
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
SMILESCc1ccc(-n2c(C)nnc2S[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C22H24N4O2S/c1-16-8-10-19(11-9-16)26-17(2)23-24-22(26)29-20(18-6-4-3-5-7-18)21(27)25-12-14-28-15-13-25/h3-11,20H,12-15H2,1-2H3/t20-/m0/s1
InChIKeyUUWMBUBSCHSIIB-FQEVSTJZSA-N
XLogP3.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone with MolForge

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Related Compounds

(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 41083797
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 41242828
(2R)-N-cyclopropyl-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 40657345
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1080941
(2S)-1,2-bis(4-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2406345
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 17444785
1-morpholin-4-yl-2-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 17409352
(2R)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 36826912
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40791553
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 7703409
(2R)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 9208040
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334173

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The IUPAC name of (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone (CID 40657342) is (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone.
What is the SMILES notation for (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The canonical SMILES for (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is Cc1ccc(-n2c(C)nnc2S[C@H](C(=O)N2CCOCC2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
The InChIKey is UUWMBUBSCHSIIB-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16-8-10-19(11-9-16)26-17(2)23-24-22(26)29-20(18-6-4-3-5-7-18)21(27)25-12-14-28-15-13-25/h3-11,20H,12-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone?
(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone has a molecular weight of 408.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone is sourced from PubChem (CID 40657342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).