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

C22H26N4O3S — CID 41461324

IUPAC(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
SMILESCc1ccccc1-n1c(SC[C@@H](O)COc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C22H26N4O3S/c1-17-7-5-6-10-20(17)26-21(25-11-13-28-14-12-25)23-24-22(26)30-16-18(27)15-29-19-8-3-2-4-9-19/h2-10,18,27H,11-16H2,1H3/t18-/m0/s1
InChIKeyAJUZLDXFJQURIN-SFHVURJKSA-N
MW426.54 g/mol
LogP2.94
Rot. Bonds8

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

(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol (PubChem CID 41461324) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
PubChem CID41461324
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
SMILESCc1ccccc1-n1c(SC[C@@H](O)COc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C22H26N4O3S/c1-17-7-5-6-10-20(17)26-21(25-11-13-28-14-12-25)23-24-22(26)30-16-18(27)15-29-19-8-3-2-4-9-19/h2-10,18,27H,11-16H2,1H3/t18-/m0/s1
InChIKeyAJUZLDXFJQURIN-SFHVURJKSA-N
XLogP2.94
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 41471230
1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 42896230
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60601967
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
N,N-diethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461138
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 46677062
(2S)-N,N-dimethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27753765
(2S)-1-ethoxy-3-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 99839800
1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 5160986
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46826082
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826158
N-[(4-ethylphenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461207

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol (CID 41461324) is (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol is Cc1ccccc1-n1c(SC[C@@H](O)COc2ccccc2)nnc1N1CCOCC1.
What is the InChIKey of (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol?
The InChIKey is AJUZLDXFJQURIN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-17-7-5-6-10-20(17)26-21(25-11-13-28-14-12-25)23-24-22(26)30-16-18(27)15-29-19-8-3-2-4-9-19/h2-10,18,27H,11-16H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol?
(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol has a molecular weight of 426.54 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 41461324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).