2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

C21H30N4O2S — CID 2520979

IUPAC2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)C[C@H](C)O1
InChIInChI=1S/C21H30N4O2S/c1-14-11-25(12-15(2)27-14)18(26)13-28-20-23-22-19(24(20)6)16-7-9-17(10-8-16)21(3,4)5/h7-10,14-15H,11-13H2,1-6H3/t14-,15+
InChIKeyDGNVBOFYXIPRKX-GASCZTMLSA-N
MW402.56 g/mol
LogP3.51
Rot. Bonds4

About 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone

2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 2520979) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID2520979
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)C[C@H](C)O1
InChIInChI=1S/C21H30N4O2S/c1-14-11-25(12-15(2)27-14)18(26)13-28-20-23-22-19(24(20)6)16-7-9-17(10-8-16)21(3,4)5/h7-10,14-15H,11-13H2,1-6H3/t14-,15+
InChIKeyDGNVBOFYXIPRKX-GASCZTMLSA-N
XLogP3.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675067
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(4-methylphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2547495
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 78494957
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 4819036
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 41160374
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[7-(4-methylphenyl)-5,6-dihydroimidazo[2,1-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 27505419
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16508467
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone (CID 2520979) is 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)C[C@H](C)O1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is DGNVBOFYXIPRKX-GASCZTMLSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-14-11-25(12-15(2)27-14)18(26)13-28-20-23-22-19(24(20)6)16-7-9-17(10-8-16)21(3,4)5/h7-10,14-15H,11-13H2,1-6H3/t14-,15+.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 402.56 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 2520979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).