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

C8H7Br2N5 — CID 165480186

IUPAC5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(Cc2ccncc2Br)n1
InChIInChI=1S/C8H7Br2N5/c9-6-3-12-2-1-5(6)4-15-7(10)13-8(11)14-15/h1-3H,4H2,(H2,11,14)
InChIKeyIQBHDSFIGKSVQS-UHFFFAOYSA-N
MW332.99 g/mol
LogP1.83
Rot. Bonds2

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

5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine (PubChem CID 165480186) has the molecular formula C8H7Br2N5 and a molecular weight of 332.99 g/mol. Its IUPAC name is 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
PubChem CID165480186
Molecular FormulaC8H7Br2N5
Molecular Weight332.99 g/mol
Exact Mass330.91
IUPAC Name5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine
SMILESNc1nc(Br)n(Cc2ccncc2Br)n1
InChIInChI=1S/C8H7Br2N5/c9-6-3-12-2-1-5(6)4-15-7(10)13-8(11)14-15/h1-3H,4H2,(H2,11,14)
InChIKeyIQBHDSFIGKSVQS-UHFFFAOYSA-N
XLogP1.83
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.99
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The IUPAC name of 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine (CID 165480186) is 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine is Nc1nc(Br)n(Cc2ccncc2Br)n1.
What is the InChIKey of 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
The InChIKey is IQBHDSFIGKSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2N5/c9-6-3-12-2-1-5(6)4-15-7(10)13-8(11)14-15/h1-3H,4H2,(H2,11,14).
What are the key properties of 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine?
5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine has a molecular weight of 332.99 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(3-bromo-4-pyridinyl)methyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 165480186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).