4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate

C27H23N9O6 — CID 160736159

IUPAC4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nnc(-c3ccco3)n2)cc1.O=C(NO)c1ccc(Cn2nnc(-c3ccco3)n2)cc1
InChIInChI=1S/C14H12N4O3.C13H11N5O3/c1-20-14(19)11-6-4-10(5-7-11)9-18-16-13(15-17-18)12-3-2-8-21-12;19-13(16-20)10-5-3-9(4-6-10)8-18-15-12(14-17-18)11-2-1-7-21-11/h2-8H,9H2,1H3;1-7,20H,8H2,(H,16,19)
InChIKeyRUZAHMVVXUYPOH-UHFFFAOYSA-N
MW569.54 g/mol
LogP2.87
Rot. Bonds8

About 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate

4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate (PubChem CID 160736159) has the molecular formula C27H23N9O6 and a molecular weight of 569.54 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate
PubChem CID160736159
Molecular FormulaC27H23N9O6
Molecular Weight569.54 g/mol
Exact Mass569.18
IUPAC Name4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nnc(-c3ccco3)n2)cc1.O=C(NO)c1ccc(Cn2nnc(-c3ccco3)n2)cc1
InChIInChI=1S/C14H12N4O3.C13H11N5O3/c1-20-14(19)11-6-4-10(5-7-11)9-18-16-13(15-17-18)12-3-2-8-21-12;19-13(16-20)10-5-3-9(4-6-10)8-18-15-12(14-17-18)11-2-1-7-21-11/h2-8H,9H2,1H3;1-7,20H,8H2,(H,16,19)
InChIKeyRUZAHMVVXUYPOH-UHFFFAOYSA-N
XLogP2.87
TPSA189.11 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-methylbenzamide
CID 136534799
4-[[5-(4-aminophenyl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
CID 135357638
methyl 2-[[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-methylamino]acetate
CID 43431769
3-[[5-(furan-2-yl)tetrazol-2-yl]methyl]thiophene-2-carbohydrazide
CID 63641279
5-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-1,2-oxazole-3-carbohydrazide
CID 63579776
4-[[5-(1-benzothiophen-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
CID 135357475
4-[[5-(1-benzothiophen-3-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide
CID 135358774
methyl 4-[2-(2,2-difluoroethyl)tetrazol-5-yl]benzoate
CID 71999533
2-[5-(furan-2-yl)tetrazol-2-yl]-N-pentan-3-ylacetamide
CID 39998075
methyl 2-[ethyl-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]amino]acetate
CID 61409630
methyl 4-(1,2,4-triazol-4-ylmethyl)benzoate
CID 56737284
2-[5-(furan-2-yl)tetrazol-2-yl]acetaldehyde
CID 62025655

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate?
The IUPAC name of 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate (CID 160736159) is 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate.
What is the SMILES notation for 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate?
The canonical SMILES for 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nnc(-c3ccco3)n2)cc1.O=C(NO)c1ccc(Cn2nnc(-c3ccco3)n2)cc1.
What is the InChIKey of 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate?
The InChIKey is RUZAHMVVXUYPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3.C13H11N5O3/c1-20-14(19)11-6-4-10(5-7-11)9-18-16-13(15-17-18)12-3-2-8-21-12;19-13(16-20)10-5-3-9(4-6-10)8-18-15-12(14-17-18)11-2-1-7-21-11/h2-8H,9H2,1H3;1-7,20H,8H2,(H,16,19).
What are the key properties of 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate?
4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate has a molecular weight of 569.54 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]-N-hydroxybenzamide;methyl 4-[[5-(furan-2-yl)tetrazol-2-yl]methyl]benzoate is sourced from PubChem (CID 160736159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).