2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate

C50H48Cl4N18O9 — CID 161429123

IUPAC2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
SMILESCC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.Clc1cccc(-c2ncn(/C=C/c3nnco3)n2)c1.NN.NNC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.O.O=C(O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H16ClN3O4.C12H8ClN5O.C11H10ClN5O.C11H8ClN3O2.H4N2.H2O/c1-11(2)9-23-16(22)24-14(21)6-7-20-10-18-15(19-20)12-4-3-5-13(17)8-12;13-10-3-1-2-9(6-10)12-14-7-18(17-12)5-4-11-16-15-8-19-11;12-9-3-1-2-8(6-9)11-14-7-17(16-11)5-4-10(18)15-13;12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17;1-2;/h3-8,10-11H,9H2,1-2H3;1-8H;1-7H,13H2,(H,15,18);1-7H,(H,16,17);1-2H2;1H2/b7-6-;5-4+;2*5-4-;;
InChIKeyLFHPUGPSWUVBSN-HJJIORSNSA-N
MW1186.86 g/mol
LogP7.22
Rot. Bonds14

About 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate

2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate (PubChem CID 161429123) has the molecular formula C50H48Cl4N18O9 and a molecular weight of 1186.86 g/mol. Its IUPAC name is 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate.

Molecular Properties

Compound Name2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
PubChem CID161429123
Molecular FormulaC50H48Cl4N18O9
Molecular Weight1186.86 g/mol
Exact Mass1184.26
IUPAC Name2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
SMILESCC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.Clc1cccc(-c2ncn(/C=C/c3nnco3)n2)c1.NN.NNC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.O.O=C(O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H16ClN3O4.C12H8ClN5O.C11H10ClN5O.C11H8ClN3O2.H4N2.H2O/c1-11(2)9-23-16(22)24-14(21)6-7-20-10-18-15(19-20)12-4-3-5-13(17)8-12;13-10-3-1-2-9(6-10)12-14-7-18(17-12)5-4-11-16-15-8-19-11;12-9-3-1-2-8(6-9)11-14-7-17(16-11)5-4-10(18)15-13;12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17;1-2;/h3-8,10-11H,9H2,1-2H3;1-8H;1-7H,13H2,(H,15,18);1-7H,(H,16,17);1-2H2;1H2/b7-6-;5-4+;2*5-4-;;
InChIKeyLFHPUGPSWUVBSN-HJJIORSNSA-N
XLogP7.22
TPSA390.32 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.86
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

Analyze 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The IUPAC name of 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate (CID 161429123) is 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate.
What is the SMILES notation for 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The canonical SMILES for 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate is CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.Clc1cccc(-c2ncn(/C=C/c3nnco3)n2)c1.NN.NNC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.O.O=C(O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The InChIKey is LFHPUGPSWUVBSN-HJJIORSNSA-N. The full InChI is InChI=1S/C16H16ClN3O4.C12H8ClN5O.C11H10ClN5O.C11H8ClN3O2.H4N2.H2O/c1-11(2)9-23-16(22)24-14(21)6-7-20-10-18-15(19-20)12-4-3-5-13(17)8-12;13-10-3-1-2-9(6-10)12-14-7-18(17-12)5-4-11-16-15-8-19-11;12-9-3-1-2-8(6-9)11-14-7-17(16-11)5-4-10(18)15-13;12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17;1-2;/h3-8,10-11H,9H2,1-2H3;1-8H;1-7H,13H2,(H,15,18);1-7H,(H,16,17);1-2H2;1H2/b7-6-;5-4+;2*5-4-;;.
What are the key properties of 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate has a molecular weight of 1186.86 g/mol, XLogP of 7.22, 14 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrazine;2-methylpropoxycarbonyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate is sourced from PubChem (CID 161429123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).