1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate

C19H22Cl2N4O5S — CID 67440020

IUPAC1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate
SMILESCCCC(OC(=O)C(=O)ON1CCOCC1)Sc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H22Cl2N4O5S/c1-3-4-16(29-17(26)18(27)30-24-7-9-28-10-8-24)31-19-22-12(2)25(23-19)13-5-6-14(20)15(21)11-13/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyDFYOHHWUNDBKEU-UHFFFAOYSA-N
MW489.38 g/mol
LogP3.43
Rot. Bonds7

About 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate

1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate (PubChem CID 67440020) has the molecular formula C19H22Cl2N4O5S and a molecular weight of 489.38 g/mol. Its IUPAC name is 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate.

Molecular Properties

Compound Name1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate
PubChem CID67440020
Molecular FormulaC19H22Cl2N4O5S
Molecular Weight489.38 g/mol
Exact Mass488.07
IUPAC Name1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate
SMILESCCCC(OC(=O)C(=O)ON1CCOCC1)Sc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H22Cl2N4O5S/c1-3-4-16(29-17(26)18(27)30-24-7-9-28-10-8-24)31-19-22-12(2)25(23-19)13-5-6-14(20)15(21)11-13/h5-6,11,16H,3-4,7-10H2,1-2H3
InChIKeyDFYOHHWUNDBKEU-UHFFFAOYSA-N
XLogP3.43
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate?
The IUPAC name of 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate (CID 67440020) is 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate.
What is the SMILES notation for 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate?
The canonical SMILES for 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate is CCCC(OC(=O)C(=O)ON1CCOCC1)Sc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate?
The InChIKey is DFYOHHWUNDBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O5S/c1-3-4-16(29-17(26)18(27)30-24-7-9-28-10-8-24)31-19-22-12(2)25(23-19)13-5-6-14(20)15(21)11-13/h5-6,11,16H,3-4,7-10H2,1-2H3.
What are the key properties of 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate?
1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate has a molecular weight of 489.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl] 2-O-morpholin-4-yl oxalate is sourced from PubChem (CID 67440020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).