methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate

C17H15N5O2 — CID 11759049

IUPACmethyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]nc2N/N=C\c2ccccc2)cc1
InChIInChI=1S/C17H15N5O2/c1-24-17(23)14-9-7-13(8-10-14)15-16(21-22-19-15)20-18-11-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,22)/b18-11-
InChIKeyMUTAIKFZOIVMPU-WQRHYEAKSA-N
MW321.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate

methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate (PubChem CID 11759049) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate
PubChem CID11759049
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Namemethyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]nc2N/N=C\c2ccccc2)cc1
InChIInChI=1S/C17H15N5O2/c1-24-17(23)14-9-7-13(8-10-14)15-16(21-22-19-15)20-18-11-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,22)/b18-11-
InChIKeyMUTAIKFZOIVMPU-WQRHYEAKSA-N
XLogP2.70
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoate
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methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
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methyl 4-[(Z)-[[2-(2-oxo-1-pyridinyl)acetyl]hydrazinylidene]methyl]benzoate
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methyl 4-[[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]benzoate
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4-(2-benzylidenehydrazinyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate (CID 11759049) is methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate is COC(=O)c1ccc(-c2n[nH]nc2N/N=C\c2ccccc2)cc1.
What is the InChIKey of methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate?
The InChIKey is MUTAIKFZOIVMPU-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-24-17(23)14-9-7-13(8-10-14)15-16(21-22-19-15)20-18-11-12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20,21,22)/b18-11-.
What are the key properties of methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate?
methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate has a molecular weight of 321.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(2Z)-2-benzylidenehydrazinyl]-2H-triazol-4-yl]benzoate is sourced from PubChem (CID 11759049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).