[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate

C18H20N4O2 — CID 26822199

IUPAC[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20N4O2/c23-17(18-8-12-4-13(9-18)6-14(5-12)10-18)24-16-3-1-2-15(7-16)22-11-19-20-21-22/h1-3,7,11-14H,4-6,8-10H2
InChIKeyYHBUVQCUUDZKDA-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.78
Rot. Bonds3

About [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate

[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate (PubChem CID 26822199) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
PubChem CID26822199
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate
SMILESO=C(Oc1cccc(-n2cnnn2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20N4O2/c23-17(18-8-12-4-13(9-18)6-14(5-12)10-18)24-16-3-1-2-15(7-16)22-11-19-20-21-22/h1-3,7,11-14H,4-6,8-10H2
InChIKeyYHBUVQCUUDZKDA-UHFFFAOYSA-N
XLogP2.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate?
The IUPAC name of [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate (CID 26822199) is [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate?
The canonical SMILES for [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate is O=C(Oc1cccc(-n2cnnn2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate?
The InChIKey is YHBUVQCUUDZKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-17(18-8-12-4-13(9-18)6-14(5-12)10-18)24-16-3-1-2-15(7-16)22-11-19-20-21-22/h1-3,7,11-14H,4-6,8-10H2.
What are the key properties of [3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate?
[3-(tetrazol-1-yl)phenyl] adamantane-1-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 2.78, 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] adamantane-1-carboxylate is sourced from PubChem (CID 26822199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).