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

C18H19N5O5S — CID 3242958

IUPACethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1
InChIInChI=1S/C18H19N5O5S/c1-3-28-16(25)10-29-18-22-21-14(7-11-8-15(24)20-17(26)19-11)23(18)12-5-4-6-13(9-12)27-2/h4-6,8-9H,3,7,10H2,1-2H3,(H2,19,20,24,26)
InChIKeyMHBILWZNCGSOOE-UHFFFAOYSA-N
MW417.45 g/mol
LogP0.90
Rot. Bonds8

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

ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3242958) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3242958
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Nameethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1
InChIInChI=1S/C18H19N5O5S/c1-3-28-16(25)10-29-18-22-21-14(7-11-8-15(24)20-17(26)19-11)23(18)12-5-4-6-13(9-12)27-2/h4-6,8-9H,3,7,10H2,1-2H3,(H2,19,20,24,26)
InChIKeyMHBILWZNCGSOOE-UHFFFAOYSA-N
XLogP0.90
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3242958) is ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MHBILWZNCGSOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-3-28-16(25)10-29-18-22-21-14(7-11-8-15(24)20-17(26)19-11)23(18)12-5-4-6-13(9-12)27-2/h4-6,8-9H,3,7,10H2,1-2H3,(H2,19,20,24,26).
What are the key properties of ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 417.45 g/mol, XLogP of 0.90, 8 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-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3242958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).