ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

C21H25N5O2S2 — CID 2145203

IUPACethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccccc1
InChIInChI=1S/C21H25N5O2S2/c1-5-17(19(27)28-6-2)30-21-25-24-18(26(21)16-10-8-7-9-11-16)13-29-20-22-14(3)12-15(4)23-20/h7-12,17H,5-6,13H2,1-4H3/t17-/m1/s1
InChIKeyWDDKARCKXCBVAY-QGZVFWFLSA-N
MW443.60 g/mol
LogP4.40
Rot. Bonds9

About ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (PubChem CID 2145203) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
PubChem CID2145203
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Nameethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccccc1
InChIInChI=1S/C21H25N5O2S2/c1-5-17(19(27)28-6-2)30-21-25-24-18(26(21)16-10-8-7-9-11-16)13-29-20-22-14(3)12-15(4)23-20/h7-12,17H,5-6,13H2,1-4H3/t17-/m1/s1
InChIKeyWDDKARCKXCBVAY-QGZVFWFLSA-N
XLogP4.40
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate with MolForge

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Related Compounds

ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 1156569
ethyl (2S)-2-[[4-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145098
methyl (2S)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 2145237
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
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1170120
2-[[5-butan-2-ylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 4086086
2-[[5-butan-2-ylsulfanyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 5095278
2-[[5-[(2R)-butan-2-yl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methylsulfanyl]-4,6-dimethylpyrimidine
CID 2145246
4,6-dimethyl-2-[[4-phenyl-5-(3-phenylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
CID 2959733
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1170125

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate (CID 2145203) is ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
The InChIKey is WDDKARCKXCBVAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-5-17(19(27)28-6-2)30-21-25-24-18(26(21)16-10-8-7-9-11-16)13-29-20-22-14(3)12-15(4)23-20/h7-12,17H,5-6,13H2,1-4H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate has a molecular weight of 443.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate is sourced from PubChem (CID 2145203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).