2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide

C28H30N10O4 — CID 158759260

IUPAC2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCOc1cc(C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\c3nnc(C)o3)n2)c1
InChIInChI=1S/C15H15N5O2.C13H15N5O2/c1-10-6-12(8-13(7-10)21-3)15-16-9-20(19-15)5-4-14-18-17-11(2)22-14;1-9-5-10(7-11(6-9)20-2)13-15-8-18(17-13)4-3-12(19)16-14/h4-9H,1-3H3;3-8H,14H2,1-2H3,(H,16,19)/b5-4-;4-3-
InChIKeyIOLLPXNOQDWPJZ-PIWOIJDRSA-N
MW570.61 g/mol
LogP3.30
Rot. Bonds8

About 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide

2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 158759260) has the molecular formula C28H30N10O4 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID158759260
Molecular FormulaC28H30N10O4
Molecular Weight570.61 g/mol
Exact Mass570.25
IUPAC Name2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCOc1cc(C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\c3nnc(C)o3)n2)c1
InChIInChI=1S/C15H15N5O2.C13H15N5O2/c1-10-6-12(8-13(7-10)21-3)15-16-9-20(19-15)5-4-14-18-17-11(2)22-14;1-9-5-10(7-11(6-9)20-2)13-15-8-18(17-13)4-3-12(19)16-14/h4-9H,1-3H3;3-8H,14H2,1-2H3,(H,16,19)/b5-4-;4-3-
InChIKeyIOLLPXNOQDWPJZ-PIWOIJDRSA-N
XLogP3.30
TPSA173.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 158759260) is 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide is COc1cc(C)cc(-c2ncn(/C=C\C(=O)NN)n2)c1.COc1cc(C)cc(-c2ncn(/C=C\c3nnc(C)o3)n2)c1.
What is the InChIKey of 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is IOLLPXNOQDWPJZ-PIWOIJDRSA-N. The full InChI is InChI=1S/C15H15N5O2.C13H15N5O2/c1-10-6-12(8-13(7-10)21-3)15-16-9-20(19-15)5-4-14-18-17-11(2)22-14;1-9-5-10(7-11(6-9)20-2)13-15-8-18(17-13)4-3-12(19)16-14/h4-9H,1-3H3;3-8H,14H2,1-2H3,(H,16,19)/b5-4-;4-3-.
What are the key properties of 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 570.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]ethenyl]-5-methyl-1,3,4-oxadiazole;(Z)-3-[3-(3-methoxy-5-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 158759260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).