phenyl 4-(tetrazol-1-yl)benzoate

C14H10N4O2 — CID 646598

IUPACphenyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(Oc1ccccc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20-13-4-2-1-3-5-13)11-6-8-12(9-7-11)18-10-15-16-17-18/h1-10H
InChIKeyOQTHLEGGTSMGPG-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.88
Rot. Bonds3

About phenyl 4-(tetrazol-1-yl)benzoate

phenyl 4-(tetrazol-1-yl)benzoate (PubChem CID 646598) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is phenyl 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Namephenyl 4-(tetrazol-1-yl)benzoate
PubChem CID646598
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Namephenyl 4-(tetrazol-1-yl)benzoate
SMILESO=C(Oc1ccccc1)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C14H10N4O2/c19-14(20-13-4-2-1-3-5-13)11-6-8-12(9-7-11)18-10-15-16-17-18/h1-10H
InChIKeyOQTHLEGGTSMGPG-UHFFFAOYSA-N
XLogP1.88
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-4-(tetrazol-1-yl)benzamide
CID 764196
4-[5-(4-ethylphenoxy)-1H-tetrazol-1-yl]benzamide
CID 934907
N-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
Cyclohexanecarboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 647260
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
Methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
[3-(Tetrazol-1-yl)phenyl] 2-chlorobenzoate
CID 856195
[2-(4-Ethoxyphenyl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 8351751
4-(5-phenoxy-1H-tetrazol-1-yl)benzamide
CID 1253744
Methyl 4-{2-[3-(1H-1,2,3,4-tetrazol-1-YL)phenoxy]acetamido}benzoate
CID 11405500

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(tetrazol-1-yl)benzoate?
The IUPAC name of phenyl 4-(tetrazol-1-yl)benzoate (CID 646598) is phenyl 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for phenyl 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for phenyl 4-(tetrazol-1-yl)benzoate is O=C(Oc1ccccc1)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of phenyl 4-(tetrazol-1-yl)benzoate?
The InChIKey is OQTHLEGGTSMGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-14(20-13-4-2-1-3-5-13)11-6-8-12(9-7-11)18-10-15-16-17-18/h1-10H.
What are the key properties of phenyl 4-(tetrazol-1-yl)benzoate?
phenyl 4-(tetrazol-1-yl)benzoate has a molecular weight of 266.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 646598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).