ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C18H19N5O2S2 — CID 2145098

IUPACethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc(CSc2ncccn2)n1-c1ccccc1
InChIInChI=1S/C18H19N5O2S2/c1-3-25-16(24)13(2)27-18-22-21-15(12-26-17-19-10-7-11-20-17)23(18)14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyBPAOKTZPJMLQPP-ZDUSSCGKSA-N
MW401.52 g/mol
LogP3.39
Rot. Bonds8

About ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 2145098) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID2145098
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Nameethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nnc(CSc2ncccn2)n1-c1ccccc1
InChIInChI=1S/C18H19N5O2S2/c1-3-25-16(24)13(2)27-18-22-21-15(12-26-17-19-10-7-11-20-17)23(18)14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyBPAOKTZPJMLQPP-ZDUSSCGKSA-N
XLogP3.39
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Related Compounds

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-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
2-[(4-phenyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methylsulfanyl]pyrimidine
CID 2145089
methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145237
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
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 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808
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-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 2145098) is ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nnc(CSc2ncccn2)n1-c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is BPAOKTZPJMLQPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-3-25-16(24)13(2)27-18-22-21-15(12-26-17-19-10-7-11-20-17)23(18)14-8-5-4-6-9-14/h4-11,13H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 401.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 2145098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).