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

C19H20ClN5O2S2 — CID 5095282

IUPACmethyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-11-9-12(2)22-18(21-11)28-10-16-23-24-19(29-13(3)17(26)27-4)25(16)15-7-5-14(20)6-8-15/h5-9,13H,10H2,1-4H3
InChIKeyKIHOYTAZRKIDAN-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.27
Rot. Bonds7

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

methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 5095282) has the molecular formula C19H20ClN5O2S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID5095282
Molecular FormulaC19H20ClN5O2S2
Molecular Weight449.99 g/mol
Exact Mass449.07
IUPAC Namemethyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5O2S2/c1-11-9-12(2)22-18(21-11)28-10-16-23-24-19(29-13(3)17(26)27-4)25(16)15-7-5-14(20)6-8-15/h5-9,13H,10H2,1-4H3
InChIKeyKIHOYTAZRKIDAN-UHFFFAOYSA-N
XLogP4.27
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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 (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145237
2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 5095278
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1156569
methyl (2S)-2-[[4-(4-ethoxyphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145133
2-[[5-butylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145265
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2145203
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145098
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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1157550
methyl (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 5095282) is methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is KIHOYTAZRKIDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S2/c1-11-9-12(2)22-18(21-11)28-10-16-23-24-19(29-13(3)17(26)27-4)25(16)15-7-5-14(20)6-8-15/h5-9,13H,10H2,1-4H3.
What are the key properties of methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate?
methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 449.99 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-chlorophenyl)-5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 5095282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).