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

C19H24Cl2N4O5S — CID 24952390

IUPAC4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid
SMILESCc1nc(SCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H22Cl2N4OS.C2H2O4/c1-13-20-17(21-23(13)14-4-5-15(18)16(19)12-14)25-11-3-2-6-22-7-9-24-10-8-22;3-1(4)2(5)6/h4-5,12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyYBQGQEYRPPGUNK-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.24
Rot. Bonds7

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

4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid (PubChem CID 24952390) has the molecular formula C19H24Cl2N4O5S and a molecular weight of 491.40 g/mol. Its IUPAC name is 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid
PubChem CID24952390
Molecular FormulaC19H24Cl2N4O5S
Molecular Weight491.40 g/mol
Exact Mass490.08
IUPAC Name4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid
SMILESCc1nc(SCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIInChI=1S/C17H22Cl2N4OS.C2H2O4/c1-13-20-17(21-23(13)14-4-5-15(18)16(19)12-14)25-11-3-2-6-22-7-9-24-10-8-22;3-1(4)2(5)6/h4-5,12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyYBQGQEYRPPGUNK-UHFFFAOYSA-N
XLogP3.24
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.24
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-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid?
The IUPAC name of 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid (CID 24952390) is 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid?
The canonical SMILES for 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid is Cc1nc(SCCCCN2CCOCC2)nn1-c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid?
The InChIKey is YBQGQEYRPPGUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4OS.C2H2O4/c1-13-20-17(21-23(13)14-4-5-15(18)16(19)12-14)25-11-3-2-6-22-7-9-24-10-8-22;3-1(4)2(5)6/h4-5,12H,2-3,6-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid?
4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid has a molecular weight of 491.40 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]morpholine;oxalic acid is sourced from PubChem (CID 24952390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).