ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate

C13H20N6O3S — CID 125419942

IUPACethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CSc2nnc(CCOC)n2N)n[nH]c1C
InChIInChI=1S/C13H20N6O3S/c1-4-22-12(20)11-8(2)15-16-9(11)7-23-13-18-17-10(19(13)14)5-6-21-3/h4-7,14H2,1-3H3,(H,15,16)
InChIKeyLIMPHSXMWVLWGD-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.68
Rot. Bonds8

About ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 125419942) has the molecular formula C13H20N6O3S and a molecular weight of 340.41 g/mol. Its IUPAC name is ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID125419942
Molecular FormulaC13H20N6O3S
Molecular Weight340.41 g/mol
Exact Mass340.13
IUPAC Nameethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CSc2nnc(CCOC)n2N)n[nH]c1C
InChIInChI=1S/C13H20N6O3S/c1-4-22-12(20)11-8(2)15-16-9(11)7-23-13-18-17-10(19(13)14)5-6-21-3/h4-7,14H2,1-3H3,(H,15,16)
InChIKeyLIMPHSXMWVLWGD-UHFFFAOYSA-N
XLogP0.68
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 125419942) is ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(CSc2nnc(CCOC)n2N)n[nH]c1C.
What is the InChIKey of ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is LIMPHSXMWVLWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O3S/c1-4-22-12(20)11-8(2)15-16-9(11)7-23-13-18-17-10(19(13)14)5-6-21-3/h4-7,14H2,1-3H3,(H,15,16).
What are the key properties of ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 340.41 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-amino-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 125419942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).