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

C20H24Cl2N4O5S — CID 67363993

IUPAC1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 2-O-morpholin-4-yl oxalate
SMILESCCCC(CSc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1)OC(=O)C(=O)ON1CCOCC1
InChIInChI=1S/C20H24Cl2N4O5S/c1-3-4-15(30-18(27)19(28)31-25-7-9-29-10-8-25)12-32-20-23-13(2)26(24-20)14-5-6-16(21)17(22)11-14/h5-6,11,15H,3-4,7-10,12H2,1-2H3
InChIKeyDYJRHYYKSJYOLR-UHFFFAOYSA-N
MW503.41 g/mol
LogP3.48
Rot. Bonds8

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

1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 2-O-morpholin-4-yl oxalate (PubChem CID 67363993) has the molecular formula C20H24Cl2N4O5S and a molecular weight of 503.41 g/mol. Its IUPAC name is 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 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]pentan-2-yl] 2-O-morpholin-4-yl oxalate
PubChem CID67363993
Molecular FormulaC20H24Cl2N4O5S
Molecular Weight503.41 g/mol
Exact Mass502.08
IUPAC Name1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 2-O-morpholin-4-yl oxalate
SMILESCCCC(CSc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1)OC(=O)C(=O)ON1CCOCC1
InChIInChI=1S/C20H24Cl2N4O5S/c1-3-4-15(30-18(27)19(28)31-25-7-9-29-10-8-25)12-32-20-23-13(2)26(24-20)14-5-6-16(21)17(22)11-14/h5-6,11,15H,3-4,7-10,12H2,1-2H3
InChIKeyDYJRHYYKSJYOLR-UHFFFAOYSA-N
XLogP3.48
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 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]pentan-2-yl] 2-O-morpholin-4-yl oxalate (CID 67363993) is 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 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]pentan-2-yl] 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]pentan-2-yl] 2-O-morpholin-4-yl oxalate is CCCC(CSc1nc(C)n(-c2ccc(Cl)c(Cl)c2)n1)OC(=O)C(=O)ON1CCOCC1.
What is the InChIKey of 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 2-O-morpholin-4-yl oxalate?
The InChIKey is DYJRHYYKSJYOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O5S/c1-3-4-15(30-18(27)19(28)31-25-7-9-29-10-8-25)12-32-20-23-13(2)26(24-20)14-5-6-16(21)17(22)11-14/h5-6,11,15H,3-4,7-10,12H2,1-2H3.
What are the key properties of 1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 2-O-morpholin-4-yl oxalate?
1-O-[1-[[1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-2-yl] 2-O-morpholin-4-yl oxalate has a molecular weight of 503.41 g/mol, XLogP of 3.48, 8 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]pentan-2-yl] 2-O-morpholin-4-yl oxalate is sourced from PubChem (CID 67363993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).