5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine

C8H12Br2N4 — CID 19911884

IUPAC5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine
SMILESCCCC1(c2nc(N)n[nH]2)CC1(Br)Br
InChIInChI=1S/C8H12Br2N4/c1-2-3-7(4-8(7,9)10)5-12-6(11)14-13-5/h2-4H2,1H3,(H3,11,12,13,14)
InChIKeyVYBFFLBJVFFEBZ-UHFFFAOYSA-N
MW324.02 g/mol
LogP2.31
Rot. Bonds3

About 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine

5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine (PubChem CID 19911884) has the molecular formula C8H12Br2N4 and a molecular weight of 324.02 g/mol. Its IUPAC name is 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine
PubChem CID19911884
Molecular FormulaC8H12Br2N4
Molecular Weight324.02 g/mol
Exact Mass321.94
IUPAC Name5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine
SMILESCCCC1(c2nc(N)n[nH]2)CC1(Br)Br
InChIInChI=1S/C8H12Br2N4/c1-2-3-7(4-8(7,9)10)5-12-6(11)14-13-5/h2-4H2,1H3,(H3,11,12,13,14)
InChIKeyVYBFFLBJVFFEBZ-UHFFFAOYSA-N
XLogP2.31
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.02
LogP ≤ 52.31
H-Bond Donors ≤ 52
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 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine (CID 19911884) is 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine is CCCC1(c2nc(N)n[nH]2)CC1(Br)Br.
What is the InChIKey of 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is VYBFFLBJVFFEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2N4/c1-2-3-7(4-8(7,9)10)5-12-6(11)14-13-5/h2-4H2,1H3,(H3,11,12,13,14).
What are the key properties of 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine?
5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 324.02 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dibromo-1-propylcyclopropyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 19911884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).