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

C20H26Cl2N4O5S — CID 24952394

IUPAC4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid
SMILESCc1nc(SCCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H24Cl2N4OS.C2H2O4/c1-14-21-18(22-24(14)15-5-6-16(19)17(20)13-15)26-12-4-2-3-7-23-8-10-25-11-9-23;3-1(4)2(5)6/h5-6,13H,2-4,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeySNYKQYUBAGAGLY-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.63
Rot. Bonds8

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

4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid (PubChem CID 24952394) has the molecular formula C20H26Cl2N4O5S and a molecular weight of 505.42 g/mol. Its IUPAC name is 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid
PubChem CID24952394
Molecular FormulaC20H26Cl2N4O5S
Molecular Weight505.42 g/mol
Exact Mass504.10
IUPAC Name4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid
SMILESCc1nc(SCCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H24Cl2N4OS.C2H2O4/c1-14-21-18(22-24(14)15-5-6-16(19)17(20)13-15)26-12-4-2-3-7-23-8-10-25-11-9-23;3-1(4)2(5)6/h5-6,13H,2-4,7-12H2,1H3;(H,3,4)(H,5,6)
InChIKeySNYKQYUBAGAGLY-UHFFFAOYSA-N
XLogP3.63
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.63
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-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid?
The IUPAC name of 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid (CID 24952394) is 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid?
The canonical SMILES for 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid is Cc1nc(SCCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid?
The InChIKey is SNYKQYUBAGAGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N4OS.C2H2O4/c1-14-21-18(22-24(14)15-5-6-16(19)17(20)13-15)26-12-4-2-3-7-23-8-10-25-11-9-23;3-1(4)2(5)6/h5-6,13H,2-4,7-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid?
4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid has a molecular weight of 505.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentyl]morpholine;oxalic acid is sourced from PubChem (CID 24952394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).