4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile

C23H25N5O3S — CID 41471230

IUPAC4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
SMILESCc1ccccc1-n1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1N1CCOCC1
InChIInChI=1S/C23H25N5O3S/c1-17-4-2-3-5-21(17)28-22(27-10-12-30-13-11-27)25-26-23(28)32-16-19(29)15-31-20-8-6-18(14-24)7-9-20/h2-9,19,29H,10-13,15-16H2,1H3/t19-/m0/s1
InChIKeyLXRMMZQHQAHDHN-IBGZPJMESA-N
MW451.55 g/mol
LogP2.82
Rot. Bonds8

About 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile

4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile (PubChem CID 41471230) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
PubChem CID41471230
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
SMILESCc1ccccc1-n1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1N1CCOCC1
InChIInChI=1S/C23H25N5O3S/c1-17-4-2-3-5-21(17)28-22(27-10-12-30-13-11-27)25-26-23(28)32-16-19(29)15-31-20-8-6-18(14-24)7-9-20/h2-9,19,29H,10-13,15-16H2,1H3/t19-/m0/s1
InChIKeyLXRMMZQHQAHDHN-IBGZPJMESA-N
XLogP2.82
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41461324
1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 42896230
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
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60601967
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826158
N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589685
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
(2S)-N,N-dimethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27753765
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 46677062
4-[5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 27753396
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile (CID 41471230) is 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile is Cc1ccccc1-n1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1N1CCOCC1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
The InChIKey is LXRMMZQHQAHDHN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-17-4-2-3-5-21(17)28-22(27-10-12-30-13-11-27)25-26-23(28)32-16-19(29)15-31-20-8-6-18(14-24)7-9-20/h2-9,19,29H,10-13,15-16H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile has a molecular weight of 451.55 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile is sourced from PubChem (CID 41471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).