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

C19H26N4O3S — CID 25340867

IUPACmethyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCc1ccccc1-n1c(S[C@@H](CC)C(=O)OC)nnc1N1CCOCC1
InChIInChI=1S/C19H26N4O3S/c1-4-14-8-6-7-9-15(14)23-18(22-10-12-26-13-11-22)20-21-19(23)27-16(5-2)17(24)25-3/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyVBYTYUFOORULLQ-INIZCTEOSA-N
MW390.51 g/mol
LogP2.71
Rot. Bonds7

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

methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 25340867) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID25340867
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Namemethyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCc1ccccc1-n1c(S[C@@H](CC)C(=O)OC)nnc1N1CCOCC1
InChIInChI=1S/C19H26N4O3S/c1-4-14-8-6-7-9-15(14)23-18(22-10-12-26-13-11-22)20-21-19(23)27-16(5-2)17(24)25-3/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1
InChIKeyVBYTYUFOORULLQ-INIZCTEOSA-N
XLogP2.71
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55459813
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40967216
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826158
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
N-(2,6-diethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27626764
(2S)-N,N-dimethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27753765
N,N-diethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461138
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826083
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 60601887
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753272
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
N-(cyclohexylmethyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55385621

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 25340867) is methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCc1ccccc1-n1c(S[C@@H](CC)C(=O)OC)nnc1N1CCOCC1.
What is the InChIKey of methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is VBYTYUFOORULLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-4-14-8-6-7-9-15(14)23-18(22-10-12-26-13-11-22)20-21-19(23)27-16(5-2)17(24)25-3/h6-9,16H,4-5,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 390.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 25340867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).