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

C17H20Cl2N4O5S — CID 66629994

IUPAC4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1nc(SCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H18Cl2N4OS.C2H2O4/c1-11-18-15(23-9-6-20-4-7-22-8-5-20)19-21(11)12-2-3-13(16)14(17)10-12;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyIKLUERHOFUOYNZ-UHFFFAOYSA-N
MW463.34 g/mol
LogP2.46
Rot. Bonds5

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

4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (PubChem CID 66629994) has the molecular formula C17H20Cl2N4O5S and a molecular weight of 463.34 g/mol. Its IUPAC name is 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
PubChem CID66629994
Molecular FormulaC17H20Cl2N4O5S
Molecular Weight463.34 g/mol
Exact Mass462.05
IUPAC Name4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid
SMILESCc1nc(SCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C15H18Cl2N4OS.C2H2O4/c1-11-18-15(23-9-6-20-4-7-22-8-5-20)19-21(11)12-2-3-13(16)14(17)10-12;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyIKLUERHOFUOYNZ-UHFFFAOYSA-N
XLogP2.46
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid (CID 66629994) is 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is Cc1nc(SCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
The InChIKey is IKLUERHOFUOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4OS.C2H2O4/c1-11-18-15(23-9-6-20-4-7-22-8-5-20)19-21(11)12-2-3-13(16)14(17)10-12;3-1(4)2(5)6/h2-3,10H,4-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid?
4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid has a molecular weight of 463.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine;oxalic acid is sourced from PubChem (CID 66629994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).