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

C15H23ClN4 — CID 103084387

IUPAC1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23ClN4/c1-9(16)14-17-18-19-20(14)10(2)15-6-11-3-12(7-15)5-13(4-11)8-15/h9-13H,3-8H2,1-2H3
InChIKeyCCHLNXMMZHDPMF-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.75
Rot. Bonds3

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

1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole (PubChem CID 103084387) has the molecular formula C15H23ClN4 and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole
PubChem CID103084387
Molecular FormulaC15H23ClN4
Molecular Weight294.83 g/mol
Exact Mass294.16
IUPAC Name1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole
SMILESCC(Cl)c1nnnn1C(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23ClN4/c1-9(16)14-17-18-19-20(14)10(2)15-6-11-3-12(7-15)5-13(4-11)8-15/h9-13H,3-8H2,1-2H3
InChIKeyCCHLNXMMZHDPMF-UHFFFAOYSA-N
XLogP3.75
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.75
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-(1-chloroethyl)tetrazole?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole (CID 103084387) is 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole is CC(Cl)c1nnnn1C(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole?
The InChIKey is CCHLNXMMZHDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4/c1-9(16)14-17-18-19-20(14)10(2)15-6-11-3-12(7-15)5-13(4-11)8-15/h9-13H,3-8H2,1-2H3.
What are the key properties of 1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole?
1-[1-(1-adamantyl)ethyl]-5-(1-chloroethyl)tetrazole has a molecular weight of 294.83 g/mol, XLogP of 3.75, 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-(1-chloroethyl)tetrazole is sourced from PubChem (CID 103084387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).