(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

C19H28N4O2S — CID 52512176

IUPAC(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCCn1c(SC[C@@H](O)CN2C[C@@H](C)O[C@@H](C)C2)nnc1-c1ccccc1
InChIInChI=1S/C19H28N4O2S/c1-4-23-18(16-8-6-5-7-9-16)20-21-19(23)26-13-17(24)12-22-10-14(2)25-15(3)11-22/h5-9,14-15,17,24H,4,10-13H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyMRMKAPCPAJWCRP-UXLLHSPISA-N
MW376.53 g/mol
LogP2.53
Rot. Bonds7

About (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol

(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (PubChem CID 52512176) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
PubChem CID52512176
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
SMILESCCn1c(SC[C@@H](O)CN2C[C@@H](C)O[C@@H](C)C2)nnc1-c1ccccc1
InChIInChI=1S/C19H28N4O2S/c1-4-23-18(16-8-6-5-7-9-16)20-21-19(23)26-13-17(24)12-22-10-14(2)25-15(3)11-22/h5-9,14-15,17,24H,4,10-13H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyMRMKAPCPAJWCRP-UXLLHSPISA-N
XLogP2.53
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
1-(2,6-dimethylmorpholin-4-yl)-3-(5-phenyltetrazol-2-yl)propan-2-ol
CID 56799359
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2404814
1-(2,6-dimethylmorpholin-4-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 60585219
(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 1346225
3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
CID 86058119
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
1,3-bis(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 70522448
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 29426003
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 7625684

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol (CID 52512176) is (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is CCn1c(SC[C@@H](O)CN2C[C@@H](C)O[C@@H](C)C2)nnc1-c1ccccc1.
What is the InChIKey of (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
The InChIKey is MRMKAPCPAJWCRP-UXLLHSPISA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-4-23-18(16-8-6-5-7-9-16)20-21-19(23)26-13-17(24)12-22-10-14(2)25-15(3)11-22/h5-9,14-15,17,24H,4,10-13H2,1-3H3/t14-,15+,17-/m0/s1.
What are the key properties of (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol?
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol has a molecular weight of 376.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 52512176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).