1-(1-adamantyl)-5-(chloromethyl)tetrazole

C12H17ClN4 — CID 62737734

IUPAC1-(1-adamantyl)-5-(chloromethyl)tetrazole
SMILESClCc1nnnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17ClN4/c13-7-11-14-15-16-17(11)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyDORXPHPHUSYHFA-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.34
Rot. Bonds2

About 1-(1-adamantyl)-5-(chloromethyl)tetrazole

1-(1-adamantyl)-5-(chloromethyl)tetrazole (PubChem CID 62737734) has the molecular formula C12H17ClN4 and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-(1-adamantyl)-5-(chloromethyl)tetrazole.

Molecular Properties

Compound Name1-(1-adamantyl)-5-(chloromethyl)tetrazole
PubChem CID62737734
Molecular FormulaC12H17ClN4
Molecular Weight252.75 g/mol
Exact Mass252.11
IUPAC Name1-(1-adamantyl)-5-(chloromethyl)tetrazole
SMILESClCc1nnnn1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17ClN4/c13-7-11-14-15-16-17(11)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2
InChIKeyDORXPHPHUSYHFA-UHFFFAOYSA-N
XLogP2.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.34
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-adamantyl)-5-(chloromethyl)tetrazole?
The IUPAC name of 1-(1-adamantyl)-5-(chloromethyl)tetrazole (CID 62737734) is 1-(1-adamantyl)-5-(chloromethyl)tetrazole.
What is the SMILES notation for 1-(1-adamantyl)-5-(chloromethyl)tetrazole?
The canonical SMILES for 1-(1-adamantyl)-5-(chloromethyl)tetrazole is ClCc1nnnn1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-5-(chloromethyl)tetrazole?
The InChIKey is DORXPHPHUSYHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4/c13-7-11-14-15-16-17(11)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10H,1-7H2.
What are the key properties of 1-(1-adamantyl)-5-(chloromethyl)tetrazole?
1-(1-adamantyl)-5-(chloromethyl)tetrazole has a molecular weight of 252.75 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-5-(chloromethyl)tetrazole is sourced from PubChem (CID 62737734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).