5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine

C9H15BrN4 — CID 165480409

IUPAC5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine
SMILESCC1(C)CC(Cn2nc(N)nc2Br)C1
InChIInChI=1S/C9H15BrN4/c1-9(2)3-6(4-9)5-14-7(10)12-8(11)13-14/h6H,3-5H2,1-2H3,(H2,11,13)
InChIKeyWGSOACYXFINAGY-UHFFFAOYSA-N
MW259.15 g/mol
LogP2.06
Rot. Bonds2

About 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine

5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 165480409) has the molecular formula C9H15BrN4 and a molecular weight of 259.15 g/mol. Its IUPAC name is 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine
PubChem CID165480409
Molecular FormulaC9H15BrN4
Molecular Weight259.15 g/mol
Exact Mass258.05
IUPAC Name5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine
SMILESCC1(C)CC(Cn2nc(N)nc2Br)C1
InChIInChI=1S/C9H15BrN4/c1-9(2)3-6(4-9)5-14-7(10)12-8(11)13-14/h6H,3-5H2,1-2H3,(H2,11,13)
InChIKeyWGSOACYXFINAGY-UHFFFAOYSA-N
XLogP2.06
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine (CID 165480409) is 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine is CC1(C)CC(Cn2nc(N)nc2Br)C1.
What is the InChIKey of 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is WGSOACYXFINAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4/c1-9(2)3-6(4-9)5-14-7(10)12-8(11)13-14/h6H,3-5H2,1-2H3,(H2,11,13).
What are the key properties of 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 259.15 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3,3-dimethylcyclobutyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165480409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).