[4-(tetrazol-1-yl)phenyl] benzoate

C14H10N4O2 — CID 856197

IUPAC[4-(tetrazol-1-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1ccccc1
InChIInChI=1S/C14H10N4O2/c19-14(11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)18-10-15-16-17-18/h1-10H
InChIKeyYXHSPDOTZTUZBQ-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.88
Rot. Bonds3

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

[4-(tetrazol-1-yl)phenyl] benzoate (PubChem CID 856197) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] benzoate
PubChem CID856197
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name[4-(tetrazol-1-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(-n2cnnn2)cc1)c1ccccc1
InChIInChI=1S/C14H10N4O2/c19-14(11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)18-10-15-16-17-18/h1-10H
InChIKeyYXHSPDOTZTUZBQ-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-(4-ethoxyphenyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
CID 747770
N-(4-Methoxy-phenyl)-3-tetrazol-1-yl-benzamide
CID 644455
Cyclohexanecarboxylic acid 3-tetrazol-1-yl-phenyl ester
CID 647260
N-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)benzamide
CID 648414
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
1-[4-Ethoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2110332
1-[4-Methoxy-3-[[4-(tetrazol-1-yl)phenoxy]methyl]phenyl]ethanone
CID 2565652
3-(tetrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 9502972
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

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] benzoate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] benzoate (CID 856197) is [4-(tetrazol-1-yl)phenyl] benzoate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] benzoate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] benzoate is O=C(Oc1ccc(-n2cnnn2)cc1)c1ccccc1.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] benzoate?
The InChIKey is YXHSPDOTZTUZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-14(11-4-2-1-3-5-11)20-13-8-6-12(7-9-13)18-10-15-16-17-18/h1-10H.
What are the key properties of [4-(tetrazol-1-yl)phenyl] benzoate?
[4-(tetrazol-1-yl)phenyl] 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 [4-(tetrazol-1-yl)phenyl] benzoate is sourced from PubChem (CID 856197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).