2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

C21H16N6O4 — CID 6896803

IUPAC2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C21H16N6O4/c28-19(13-27-25-20(24-26-27)14-6-2-1-3-7-14)23-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)21(29)30/h1-12H,13H2,(H,23,28)(H,29,30)/b22-12+
InChIKeyUIZNWRIPGGLAFS-WSDLNYQXSA-N
MW416.40 g/mol
LogP2.45
Rot. Bonds7

About 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 6896803) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID6896803
Molecular FormulaC21H16N6O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C21H16N6O4/c28-19(13-27-25-20(24-26-27)14-6-2-1-3-7-14)23-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)21(29)30/h1-12H,13H2,(H,23,28)(H,29,30)/b22-12+
InChIKeyUIZNWRIPGGLAFS-WSDLNYQXSA-N
XLogP2.45
TPSA135.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
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-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3886610
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079442
N-(benzylideneamino)-2-(5-phenyltetrazol-2-yl)acetamide
CID 568805
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6910728
N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9391808
2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 21229755
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6902043
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3964614
N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 119055721

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 6896803) is 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is UIZNWRIPGGLAFS-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H16N6O4/c28-19(13-27-25-20(24-26-27)14-6-2-1-3-7-14)23-22-12-15-10-11-18(31-15)16-8-4-5-9-17(16)21(29)30/h1-12H,13H2,(H,23,28)(H,29,30)/b22-12+.
What are the key properties of 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 416.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6896803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).