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

C19H21N5O3S2 — CID 2145133

IUPACmethyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(CSc3ncccn3)nnc2S[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C19H21N5O3S2/c1-4-27-15-8-6-14(7-9-15)24-16(12-28-18-20-10-5-11-21-18)22-23-19(24)29-13(2)17(25)26-3/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1
InChIKeyMIKLTGCBDXFAIJ-ZDUSSCGKSA-N
MW431.54 g/mol
LogP3.40
Rot. Bonds9

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

methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 2145133) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID2145133
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Namemethyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOc1ccc(-n2c(CSc3ncccn3)nnc2S[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C19H21N5O3S2/c1-4-27-15-8-6-14(7-9-15)24-16(12-28-18-20-10-5-11-21-18)22-23-19(24)29-13(2)17(25)26-3/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1
InChIKeyMIKLTGCBDXFAIJ-ZDUSSCGKSA-N
XLogP3.40
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145237
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145098
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
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-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
methyl (2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 1163882
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 4139196
methyl (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287
methyl 2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23406808

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 2145133) is methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOc1ccc(-n2c(CSc3ncccn3)nnc2S[C@@H](C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is MIKLTGCBDXFAIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-4-27-15-8-6-14(7-9-15)24-16(12-28-18-20-10-5-11-21-18)22-23-19(24)29-13(2)17(25)26-3/h5-11,13H,4,12H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 431.54 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 2145133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).