2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate

C80H79Cl7N24O15 — CID 160743402

IUPAC2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
SMILESCC(C)COC(=O)Cl.CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(C)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.O=C(O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H16ClN3O4.C14H14ClN3O2.C12H8ClN5O.C11H10ClN5O.2C11H8ClN3O2.C5H9ClO2.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;1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11;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;2*12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17;1-4(2)3-8-5(6)7;1-2;/h3-8,10-11H,9H2,1-2H3;3-10H,1-2H3;1-8H;1-7H,13H2,(H,15,18);2*1-7H,(H,16,17);4H,3H2,1-2H3;1-2H2;1H2/b2*7-6-;4*5-4-;;;
InChIKeyPUVOUVLTSYLWOP-FLXFSLMHSA-N
MW1864.84 g/mol
LogP14.41
Rot. Bonds23

About 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate

2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate (PubChem CID 160743402) has the molecular formula C80H79Cl7N24O15 and a molecular weight of 1864.84 g/mol. Its IUPAC name is 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate.

Molecular Properties

Compound Name2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
PubChem CID160743402
Molecular FormulaC80H79Cl7N24O15
Molecular Weight1864.84 g/mol
Exact Mass1860.40
IUPAC Name2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate
SMILESCC(C)COC(=O)Cl.CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(C)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.O=C(O)/C=C\n1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H16ClN3O4.C14H14ClN3O2.C12H8ClN5O.C11H10ClN5O.2C11H8ClN3O2.C5H9ClO2.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;1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11;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;2*12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17;1-4(2)3-8-5(6)7;1-2;/h3-8,10-11H,9H2,1-2H3;3-10H,1-2H3;1-8H;1-7H,13H2,(H,15,18);2*1-7H,(H,16,17);4H,3H2,1-2H3;1-2H2;1H2/b2*7-6-;4*5-4-;;;
InChIKeyPUVOUVLTSYLWOP-FLXFSLMHSA-N
XLogP14.41
TPSA541.64 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds23
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001864.84
LogP ≤ 514.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (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-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The IUPAC name of 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate (CID 160743402) is 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate.
What is the SMILES notation for 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The canonical SMILES for 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate is CC(C)COC(=O)Cl.CC(C)COC(=O)OC(=O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.CC(C)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.O=C(O)/C=C\n1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
The InChIKey is PUVOUVLTSYLWOP-FLXFSLMHSA-N. The full InChI is InChI=1S/C16H16ClN3O4.C14H14ClN3O2.C12H8ClN5O.C11H10ClN5O.2C11H8ClN3O2.C5H9ClO2.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;1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11;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;2*12-9-3-1-2-8(6-9)11-13-7-15(14-11)5-4-10(16)17;1-4(2)3-8-5(6)7;1-2;/h3-8,10-11H,9H2,1-2H3;3-10H,1-2H3;1-8H;1-7H,13H2,(H,15,18);2*1-7H,(H,16,17);4H,3H2,1-2H3;1-2H2;1H2/b2*7-6-;4*5-4-;;;.
What are the key properties of 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate?
2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate has a molecular weight of 1864.84 g/mol, XLogP of 14.41, 23 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-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;bis((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;2-methylpropyl carbonochloridate;propan-2-yl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate;hydrate is sourced from PubChem (CID 160743402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).