N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

C₁₂H₉Br₂N₅S — CID 102834829

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (PubChem CID 102834829) has the molecular formula C₁₂H₉Br₂N₅S and a molecular weight of 415.11 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

Molecular Properties

• Compound Name: N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
• PubChem CID: 102834829
• Molecular Formula: C₁₂H₉Br₂N₅S
• Molecular Weight: 415.11 g/mol
• Exact Mass: 412.89
• IUPAC Name: N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
• SMILES: Brc1cc(CNc2cccnc2-n2cncn2)sc1Br
• InChI: InChI=1S/C12H9Br2N5S/c13-9-4-8(20-11(9)14)5-17-10-2-1-3-16-12(10)19-7-15-6-18-19/h1-4,6-7,17H,5H2
• InChIKey: PQWYQYSLVSMJMS-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.11
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (CID 102834829) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is Brc1cc(CNc2cccnc2-n2cncn2)sc1Br.

What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

The InChIKey is PQWYQYSLVSMJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N5S/c13-9-4-8(20-11(9)14)5-17-10-2-1-3-16-12(10)19-7-15-6-18-19/h1-4,6-7,17H,5H2.

What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?

N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine has a molecular weight of 415.11 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is sourced from PubChem (CID 102834829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102834829 — identifiers, structure, computed properties (public domain)

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