6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane

C11H16BrN5 — CID 156801749

IUPAC6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane
SMILESBrc1cccc(NCCn2cncn2)n1.CC
InChIInChI=1S/C9H10BrN5.C2H6/c10-8-2-1-3-9(14-8)12-4-5-15-7-11-6-13-15;1-2/h1-3,6-7H,4-5H2,(H,12,14);1-2H3
InChIKeyWBFMXCAWTNPHJI-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.57
Rot. Bonds4

About 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane

6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane (PubChem CID 156801749) has the molecular formula C11H16BrN5 and a molecular weight of 298.19 g/mol. Its IUPAC name is 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane.

Molecular Properties

Compound Name6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane
PubChem CID156801749
Molecular FormulaC11H16BrN5
Molecular Weight298.19 g/mol
Exact Mass297.06
IUPAC Name6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane
SMILESBrc1cccc(NCCn2cncn2)n1.CC
InChIInChI=1S/C9H10BrN5.C2H6/c10-8-2-1-3-9(14-8)12-4-5-15-7-11-6-13-15;1-2/h1-3,6-7H,4-5H2,(H,12,14);1-2H3
InChIKeyWBFMXCAWTNPHJI-UHFFFAOYSA-N
XLogP2.57
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane?
The IUPAC name of 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane (CID 156801749) is 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane.
What is the SMILES notation for 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane?
The canonical SMILES for 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane is Brc1cccc(NCCn2cncn2)n1.CC.
What is the InChIKey of 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane?
The InChIKey is WBFMXCAWTNPHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5.C2H6/c10-8-2-1-3-9(14-8)12-4-5-15-7-11-6-13-15;1-2/h1-3,6-7H,4-5H2,(H,12,14);1-2H3.
What are the key properties of 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane?
6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane has a molecular weight of 298.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine;ethane is sourced from PubChem (CID 156801749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).