3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole

C17H26BrN3 — CID 115399440

IUPAC3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H26BrN3/c1-17(2,3)21-14(9-18)19-20-16(21)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,4-9H2,1-3H3
InChIKeyOWHIBTLQNOXEPO-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.47
Rot. Bonds2

About 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole

3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole (PubChem CID 115399440) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole
PubChem CID115399440
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole
SMILESCC(C)(C)n1c(CBr)nnc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H26BrN3/c1-17(2,3)21-14(9-18)19-20-16(21)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,4-9H2,1-3H3
InChIKeyOWHIBTLQNOXEPO-UHFFFAOYSA-N
XLogP4.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole?
The IUPAC name of 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole (CID 115399440) is 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole?
The canonical SMILES for 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole is CC(C)(C)n1c(CBr)nnc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole?
The InChIKey is OWHIBTLQNOXEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-17(2,3)21-14(9-18)19-20-16(21)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,4-9H2,1-3H3.
What are the key properties of 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole?
3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole has a molecular weight of 352.32 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-5-(bromomethyl)-4-tert-butyl-1,2,4-triazole is sourced from PubChem (CID 115399440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).