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

C21H30N4O6S — CID 648996

IUPAC4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCCc1ccc(OCc2nnc(SCCN3CCOCC3)n2CC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N4O2S.C2H2O4/c1-3-16-5-7-17(8-6-16)25-15-18-20-21-19(23(18)4-2)26-14-11-22-9-12-24-13-10-22;3-1(4)2(5)6/h5-8H,3-4,9-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYXFATDLTCAZCKZ-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.02
Rot. Bonds9

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

4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 648996) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID648996
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC Name4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCCc1ccc(OCc2nnc(SCCN3CCOCC3)n2CC)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N4O2S.C2H2O4/c1-3-16-5-7-17(8-6-16)25-15-18-20-21-19(23(18)4-2)26-14-11-22-9-12-24-13-10-22;3-1(4)2(5)6/h5-8H,3-4,9-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYXFATDLTCAZCKZ-UHFFFAOYSA-N
XLogP2.02
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.02
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-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 648996) is 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2CC)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is YXFATDLTCAZCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.C2H2O4/c1-3-16-5-7-17(8-6-16)25-15-18-20-21-19(23(18)4-2)26-14-11-22-9-12-24-13-10-22;3-1(4)2(5)6/h5-8H,3-4,9-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 466.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 648996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).