4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

C20H28N4O6S — CID 650049

IUPAC4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N4O2S.C2H2O4/c1-3-15-4-6-16(7-5-15)24-14-17-19-20-18(21(17)2)25-13-10-22-8-11-23-12-9-22;3-1(4)2(5)6/h4-7H,3,8-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXNYQBINPWIZGPX-UHFFFAOYSA-N
MW452.53 g/mol
LogP1.54
Rot. Bonds8

About 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid

4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 650049) has the molecular formula C20H28N4O6S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID650049
Molecular FormulaC20H28N4O6S
Molecular Weight452.53 g/mol
Exact Mass452.17
IUPAC Name4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N4O2S.C2H2O4/c1-3-15-4-6-16(7-5-15)24-14-17-19-20-18(21(17)2)25-13-10-22-8-11-23-12-9-22;3-1(4)2(5)6/h4-7H,3,8-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXNYQBINPWIZGPX-UHFFFAOYSA-N
XLogP1.54
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 650049) is 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is XNYQBINPWIZGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C2H2O4/c1-3-15-4-6-16(7-5-15)24-14-17-19-20-18(21(17)2)25-13-10-22-8-11-23-12-9-22;3-1(4)2(5)6/h4-7H,3,8-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 452.53 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 650049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).