ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

C20H23N5O5S — CID 4139196

IUPACethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H23N5O5S/c1-4-29-15-8-6-14(7-9-15)25-16(10-13-11-17(26)22-19(28)21-13)23-24-20(25)31-12(3)18(27)30-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H2,21,22,26,28)
InChIKeyARSGWEAMUHEDJW-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.68
Rot. Bonds9

About ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate

ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (PubChem CID 4139196) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
PubChem CID4139196
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Nameethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C20H23N5O5S/c1-4-29-15-8-6-14(7-9-15)25-16(10-13-11-17(26)22-19(28)21-13)23-24-20(25)31-12(3)18(27)30-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H2,21,22,26,28)
InChIKeyARSGWEAMUHEDJW-UHFFFAOYSA-N
XLogP1.68
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl (2S)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 41043808
6-[[4-(4-ethoxyphenyl)-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3238954
6-[[5-butan-2-ylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3255750
6-[[4-(4-ethoxyphenyl)-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3449927
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 5142137
6-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 4050692
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3459327
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5147659
N-(4-bromophenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3543393
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 5194143
N-(2,3-dimethylphenyl)-2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3536584
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5195288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate (CID 4139196) is ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccc(OCC)cc1.
What is the InChIKey of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
The InChIKey is ARSGWEAMUHEDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-4-29-15-8-6-14(7-9-15)25-16(10-13-11-17(26)22-19(28)21-13)23-24-20(25)31-12(3)18(27)30-5-2/h6-9,11-12H,4-5,10H2,1-3H3,(H2,21,22,26,28).
What are the key properties of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate?
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate has a molecular weight of 445.50 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate is sourced from PubChem (CID 4139196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).