[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate

C35H40N10O8 — CID 158821396

IUPAC[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate
SMILESCc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C18H19N5O4.C17H21N5O4/c1-12(2)9-25-18(24)27-15-7-13(3)6-14(8-15)17-19-10-23(22-17)5-4-16-21-20-11-26-16;1-11(2)9-25-17(24)26-14-7-12(3)6-13(8-14)16-19-10-22(21-16)5-4-15(23)20-18/h4-8,10-12H,9H2,1-3H3;4-8,10-11H,9,18H2,1-3H3,(H,20,23)/b2*5-4-
InChIKeyIVXLAEKVDWWFFF-KERYXKJGSA-N
MW728.77 g/mol
LogP5.32
Rot. Bonds12

About [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate

[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate (PubChem CID 158821396) has the molecular formula C35H40N10O8 and a molecular weight of 728.77 g/mol. Its IUPAC name is [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate
PubChem CID158821396
Molecular FormulaC35H40N10O8
Molecular Weight728.77 g/mol
Exact Mass728.30
IUPAC Name[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate
SMILESCc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1
InChIInChI=1S/C18H19N5O4.C17H21N5O4/c1-12(2)9-25-18(24)27-15-7-13(3)6-14(8-15)17-19-10-23(22-17)5-4-16-21-20-11-26-16;1-11(2)9-25-17(24)26-14-7-12(3)6-13(8-14)16-19-10-22(21-16)5-4-15(23)20-18/h4-8,10-12H,9H2,1-3H3;4-8,10-11H,9,18H2,1-3H3,(H,20,23)/b2*5-4-
InChIKeyIVXLAEKVDWWFFF-KERYXKJGSA-N
XLogP5.32
TPSA226.52 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.77
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate?
The IUPAC name of [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate (CID 158821396) is [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate.
What is the SMILES notation for [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate?
The canonical SMILES for [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate is Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.Cc1cc(OC(=O)OCC(C)C)cc(-c2ncn(/C=C\c3nnco3)n2)c1.
What is the InChIKey of [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate?
The InChIKey is IVXLAEKVDWWFFF-KERYXKJGSA-N. The full InChI is InChI=1S/C18H19N5O4.C17H21N5O4/c1-12(2)9-25-18(24)27-15-7-13(3)6-14(8-15)17-19-10-23(22-17)5-4-16-21-20-11-26-16;1-11(2)9-25-17(24)26-14-7-12(3)6-13(8-14)16-19-10-22(21-16)5-4-15(23)20-18/h4-8,10-12H,9H2,1-3H3;4-8,10-11H,9,18H2,1-3H3,(H,20,23)/b2*5-4-.
What are the key properties of [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate?
[3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate has a molecular weight of 728.77 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(Z)-3-hydrazinyl-3-oxoprop-1-enyl]-1,2,4-triazol-3-yl]-5-methylphenyl] 2-methylpropyl carbonate;[3-methyl-5-[1-[(Z)-2-(1,3,4-oxadiazol-2-yl)ethenyl]-1,2,4-triazol-3-yl]phenyl] 2-methylpropyl carbonate is sourced from PubChem (CID 158821396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).