1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole

C14H21ClN4 — CID 55108902

IUPAC1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole
SMILESCC(n1nnnc1CCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21ClN4/c1-9(19-13(8-15)16-17-18-19)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3
InChIKeyCWGSRSBUJULJDR-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.19
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole

1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole (PubChem CID 55108902) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole
PubChem CID55108902
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole
SMILESCC(n1nnnc1CCl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21ClN4/c1-9(19-13(8-15)16-17-18-19)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3
InChIKeyCWGSRSBUJULJDR-UHFFFAOYSA-N
XLogP3.19
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole (CID 55108902) is 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole is CC(n1nnnc1CCl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole?
The InChIKey is CWGSRSBUJULJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-9(19-13(8-15)16-17-18-19)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12H,2-8H2,1H3.
What are the key properties of 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole?
1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole has a molecular weight of 280.80 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-5-(chloromethyl)tetrazole is sourced from PubChem (CID 55108902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).