[3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate

C14H16N4O2 — CID 647260

IUPAC[3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)C1CCCCC1
InChIInChI=1S/C14H16N4O2/c19-14(11-5-2-1-3-6-11)20-13-8-4-7-12(9-13)18-10-15-16-17-18/h4,7-11H,1-3,5-6H2
InChIKeyKAHBFRKDOORWSI-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.15
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate

[3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate (PubChem CID 647260) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate
PubChem CID647260
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name[3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)C1CCCCC1
InChIInChI=1S/C14H16N4O2/c19-14(11-5-2-1-3-6-11)20-13-8-4-7-12(9-13)18-10-15-16-17-18/h4,7-11H,1-3,5-6H2
InChIKeyKAHBFRKDOORWSI-UHFFFAOYSA-N
XLogP2.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.15
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

Methyl 2-[3-(tetrazol-1-yl)phenoxy]acetate
CID 653890
4-(1H-tetraazol-1-yl)phenyl benzoate
CID 856197
3-(1H-tetraazol-1-yl)phenyl 4-methylbenzoate
CID 856194
[3-(Tetrazol-1-yl)phenyl] 2-chlorobenzoate
CID 856195
4-Tetrazol-1-yl-benzoic acid phenyl ester
CID 646598
[3-(Tetrazol-1-yl)phenyl] 2-phenylacetate
CID 856193
[3-(Tetrazol-1-yl)phenyl] benzoate
CID 856196
3-(4-Fluorophenoxy)propyl 4-(tetrazol-1-yl)benzoate
CID 7500723
4-(benzyloxy)phenyl 4-(1H-tetraazol-1-yl)benzoate
CID 1151690
2-Phenoxyethyl 4-(tetrazol-1-yl)benzoate
CID 2535487
1-[3-[(4-Fluorophenyl)methoxy]phenyl]tetrazole
CID 1157293
4-(1H-tetrazol-1-yl)phenyl 4-fluorobenzoate
CID 2640862

Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate (CID 647260) is [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate is O=C(Oc1cccc(-n2cnnn2)c1)C1CCCCC1.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate?
The InChIKey is KAHBFRKDOORWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c19-14(11-5-2-1-3-6-11)20-13-8-4-7-12(9-13)18-10-15-16-17-18/h4,7-11H,1-3,5-6H2.
What are the key properties of [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate?
[3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate has a molecular weight of 272.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(tetrazol-1-yl)phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 647260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).