5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine

C7H14BrN5 — CID 165472120

IUPAC5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine
SMILESCC(CN(C)C)n1nc(N)nc1Br
InChIInChI=1S/C7H14BrN5/c1-5(4-12(2)3)13-6(8)10-7(9)11-13/h5H,4H2,1-3H3,(H2,9,11)
InChIKeyOXSGYEUQEFJDLM-UHFFFAOYSA-N
MW248.13 g/mol
LogP0.75
Rot. Bonds3

About 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine

5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine (PubChem CID 165472120) has the molecular formula C7H14BrN5 and a molecular weight of 248.13 g/mol. Its IUPAC name is 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine
PubChem CID165472120
Molecular FormulaC7H14BrN5
Molecular Weight248.13 g/mol
Exact Mass247.04
IUPAC Name5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine
SMILESCC(CN(C)C)n1nc(N)nc1Br
InChIInChI=1S/C7H14BrN5/c1-5(4-12(2)3)13-6(8)10-7(9)11-13/h5H,4H2,1-3H3,(H2,9,11)
InChIKeyOXSGYEUQEFJDLM-UHFFFAOYSA-N
XLogP0.75
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine (CID 165472120) is 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine is CC(CN(C)C)n1nc(N)nc1Br.
What is the InChIKey of 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine?
The InChIKey is OXSGYEUQEFJDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrN5/c1-5(4-12(2)3)13-6(8)10-7(9)11-13/h5H,4H2,1-3H3,(H2,9,11).
What are the key properties of 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine?
5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine has a molecular weight of 248.13 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[1-(dimethylamino)propan-2-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165472120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).