4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

C15H19N3O8 — CID 140732380

IUPAC4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CN1CN=NC1)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H19N3O8/c1-23-12(19)3-5-14(21)25-8-11(7-18-9-16-17-10-18)26-15(22)6-4-13(20)24-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyLQCKZNVWNDUKEC-GGWOSOGESA-N
MW369.33 g/mol
LogP-0.42
Rot. Bonds9

About 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 140732380) has the molecular formula C15H19N3O8 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID140732380
Molecular FormulaC15H19N3O8
Molecular Weight369.33 g/mol
Exact Mass369.12
IUPAC Name4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(CN1CN=NC1)OC(=O)/C=C/C(=O)OC
InChIInChI=1S/C15H19N3O8/c1-23-12(19)3-5-14(21)25-8-11(7-18-9-16-17-10-18)26-15(22)6-4-13(20)24-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyLQCKZNVWNDUKEC-GGWOSOGESA-N
XLogP-0.42
TPSA133.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate (CID 140732380) is 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(CN1CN=NC1)OC(=O)/C=C/C(=O)OC.
What is the InChIKey of 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is LQCKZNVWNDUKEC-GGWOSOGESA-N. The full InChI is InChI=1S/C15H19N3O8/c1-23-12(19)3-5-14(21)25-8-11(7-18-9-16-17-10-18)26-15(22)6-4-13(20)24-2/h3-6,11H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 369.33 g/mol, XLogP of -0.42, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(3,5-dihydro-1,2,4-triazol-4-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 140732380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).