methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C21H25N5O3S2 — CID 2145237

IUPACmethyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2S[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C21H25N5O3S2/c1-6-29-17-9-7-16(8-10-17)26-18(12-30-20-22-13(2)11-14(3)23-20)24-25-21(26)31-15(4)19(27)28-5/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1
InChIKeyASTQKLYFBVQQMS-HNNXBMFYSA-N
MW459.60 g/mol
LogP4.02
Rot. Bonds9

About methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 2145237) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID2145237
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Namemethyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2S[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C21H25N5O3S2/c1-6-29-17-9-7-16(8-10-17)26-18(12-30-20-22-13(2)11-14(3)23-20)24-25-21(26)31-15(4)19(27)28-5/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1
InChIKeyASTQKLYFBVQQMS-HNNXBMFYSA-N
XLogP4.02
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate 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

methyl (2S)-2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145277
methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 5095282
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145133
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1156569
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145098
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 5095278
2-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 4086086
2-[[5-[(2R)-butan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145246
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1156557

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 2145237) is methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2S[C@@H](C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is ASTQKLYFBVQQMS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-6-29-17-9-7-16(8-10-17)26-18(12-30-20-22-13(2)11-14(3)23-20)24-25-21(26)31-15(4)19(27)28-5/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 459.60 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 2145237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).