ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

C13H19N5O3S — CID 16880297

IUPACethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(-c2cn(C)nc2OC)n1C
InChIInChI=1S/C13H19N5O3S/c1-6-21-12(19)8(2)22-13-15-14-10(18(13)4)9-7-17(3)16-11(9)20-5/h7-8H,6H2,1-5H3
InChIKeyXITWSMNABZNYOS-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.27
Rot. Bonds6

About ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 16880297) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID16880297
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Nameethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(-c2cn(C)nc2OC)n1C
InChIInChI=1S/C13H19N5O3S/c1-6-21-12(19)8(2)22-13-15-14-10(18(13)4)9-7-17(3)16-11(9)20-5/h7-8H,6H2,1-5H3
InChIKeyXITWSMNABZNYOS-UHFFFAOYSA-N
XLogP1.27
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

N-tert-butyl-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880308
N-(2-methoxyethyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880309
ethyl (2R)-2-[[5-[(3-methoxy-1-methylpyrazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 29270607
4-(2-methoxyethyl)-3-(3-methoxy-1-methylpyrazol-4-yl)-5-propylsulfanyl-1,2,4-triazole
CID 16880466
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 16880226
2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 16880217
N-(3-chlorophenyl)-2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880316
4-ethyl-3-(2-methoxyethylsulfanyl)-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880341
ethyl 2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3178042
1-(4-chlorophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16880463
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16880390
ethyl 2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 60600397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 16880297) is ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(-c2cn(C)nc2OC)n1C.
What is the InChIKey of ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is XITWSMNABZNYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-6-21-12(19)8(2)22-13-15-14-10(18(13)4)9-7-17(3)16-11(9)20-5/h7-8H,6H2,1-5H3.
What are the key properties of ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 325.39 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-methoxy-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 16880297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).