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

C18H22Cl2N4O5S — CID 24952024

IUPAC4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid
SMILESCc1nc(SCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H20Cl2N4OS.C2H2O4/c1-12-19-16(24-10-2-5-21-6-8-23-9-7-21)20-22(12)13-3-4-14(17)15(18)11-13;3-1(4)2(5)6/h3-4,11H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyGKKDDHOMQWAHCW-UHFFFAOYSA-N
MW477.37 g/mol
LogP2.85
Rot. Bonds6

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

4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid (PubChem CID 24952024) has the molecular formula C18H22Cl2N4O5S and a molecular weight of 477.37 g/mol. Its IUPAC name is 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid
PubChem CID24952024
Molecular FormulaC18H22Cl2N4O5S
Molecular Weight477.37 g/mol
Exact Mass476.07
IUPAC Name4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid
SMILESCc1nc(SCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H20Cl2N4OS.C2H2O4/c1-12-19-16(24-10-2-5-21-6-8-23-9-7-21)20-22(12)13-3-4-14(17)15(18)11-13;3-1(4)2(5)6/h3-4,11H,2,5-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyGKKDDHOMQWAHCW-UHFFFAOYSA-N
XLogP2.85
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid?
The IUPAC name of 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid (CID 24952024) is 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid?
The canonical SMILES for 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid is Cc1nc(SCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid?
The InChIKey is GKKDDHOMQWAHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4OS.C2H2O4/c1-12-19-16(24-10-2-5-21-6-8-23-9-7-21)20-22(12)13-3-4-14(17)15(18)11-13;3-1(4)2(5)6/h3-4,11H,2,5-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid?
4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid has a molecular weight of 477.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]morpholine;oxalic acid is sourced from PubChem (CID 24952024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).