methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

C20H24ClN3O9 — CID 25224199

IUPACmethyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C#CCCCCl)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIInChI=1S/C20H24ClN3O9/c1-11(25)30-10-14-16(31-12(2)26)17(32-13(3)27)19(33-14)24-15(8-6-5-7-9-21)22-18(23-24)20(28)29-4/h14,16-17,19H,5,7,9-10H2,1-4H3/t14-,16-,17-,19-/m1/s1
InChIKeyLVALKIBFXBYXGT-KLICCBINSA-N
MW485.88 g/mol
LogP0.76
Rot. Bonds8

About methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate

methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (PubChem CID 25224199) has the molecular formula C20H24ClN3O9 and a molecular weight of 485.88 g/mol. Its IUPAC name is methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
PubChem CID25224199
Molecular FormulaC20H24ClN3O9
Molecular Weight485.88 g/mol
Exact Mass485.12
IUPAC Namemethyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(C#CCCCCl)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIInChI=1S/C20H24ClN3O9/c1-11(25)30-10-14-16(31-12(2)26)17(32-13(3)27)19(33-14)24-15(8-6-5-7-9-21)22-18(23-24)20(28)29-4/h14,16-17,19H,5,7,9-10H2,1-4H3/t14-,16-,17-,19-/m1/s1
InChIKeyLVALKIBFXBYXGT-KLICCBINSA-N
XLogP0.76
TPSA145.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.88
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25222992
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[2-(4-fluorophenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 25224090
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 134940230
methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 58292369
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate
CID 102360685
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
CID 16664073
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 102145311
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,6-dichloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87408313
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 92528664
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
CID 135578047
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 88846430

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate (CID 25224199) is methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(C#CCCCCl)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1.
What is the InChIKey of methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
The InChIKey is LVALKIBFXBYXGT-KLICCBINSA-N. The full InChI is InChI=1S/C20H24ClN3O9/c1-11(25)30-10-14-16(31-12(2)26)17(32-13(3)27)19(33-14)24-15(8-6-5-7-9-21)22-18(23-24)20(28)29-4/h14,16-17,19H,5,7,9-10H2,1-4H3/t14-,16-,17-,19-/m1/s1.
What are the key properties of methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate?
methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate has a molecular weight of 485.88 g/mol, XLogP of 0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 25224199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).