methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate

C17H14N6O3 — CID 42998177

IUPACmethyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H14N6O3/c1-26-17(25)14-4-2-12(3-5-14)10-18-20-16(24)13-6-8-15(9-7-13)23-11-19-21-22-23/h2-11H,1H3,(H,20,24)/b18-10+
InChIKeyCEYCBYMNPGKLBX-VCHYOVAHSA-N
MW350.34 g/mol
LogP1.21
Rot. Bonds5

About methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate (PubChem CID 42998177) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate
PubChem CID42998177
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Namemethyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIInChI=1S/C17H14N6O3/c1-26-17(25)14-4-2-12(3-5-14)10-18-20-16(24)13-6-8-15(9-7-13)23-11-19-21-22-23/h2-11H,1H3,(H,20,24)/b18-10+
InChIKeyCEYCBYMNPGKLBX-VCHYOVAHSA-N
XLogP1.21
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(4-ethoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4850354
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 8981672
N-[(E)-(4-butoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998138
N-[(E)-(3,4-difluorophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42999207
methyl 4-[[[4-[[(4-methoxycarbonylphenyl)methylideneamino]carbamoyl]phenyl]hydrazinylidene]methyl]benzoate
CID 4090499
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998205
N-[(2-fluorophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 4854323
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998225
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804600
methyl 4-[[(2-methoxybenzoyl)hydrazinylidene]methyl]benzoate
CID 3669406
N-[(E)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 46804690
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate (CID 42998177) is methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)c2ccc(-n3cnnn3)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate?
The InChIKey is CEYCBYMNPGKLBX-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N6O3/c1-26-17(25)14-4-2-12(3-5-14)10-18-20-16(24)13-6-8-15(9-7-13)23-11-19-21-22-23/h2-11H,1H3,(H,20,24)/b18-10+.
What are the key properties of methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate has a molecular weight of 350.34 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[4-(tetrazol-1-yl)benzoyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 42998177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).