5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine

C13H12BrN5O — CID 71924074

IUPAC5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine
SMILESBrc1cncc(NCCc2nc(-c3ccco3)n[nH]2)c1
InChIInChI=1S/C13H12BrN5O/c14-9-6-10(8-15-7-9)16-4-3-12-17-13(19-18-12)11-2-1-5-20-11/h1-2,5-8,16H,3-4H2,(H,17,18,19)
InChIKeyXFGBHCCPUPLVPK-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.88
Rot. Bonds5

About 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine

5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine (PubChem CID 71924074) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine
PubChem CID71924074
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine
SMILESBrc1cncc(NCCc2nc(-c3ccco3)n[nH]2)c1
InChIInChI=1S/C13H12BrN5O/c14-9-6-10(8-15-7-9)16-4-3-12-17-13(19-18-12)11-2-1-5-20-11/h1-2,5-8,16H,3-4H2,(H,17,18,19)
InChIKeyXFGBHCCPUPLVPK-UHFFFAOYSA-N
XLogP2.88
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine?
The IUPAC name of 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine (CID 71924074) is 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine.
What is the SMILES notation for 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine?
The canonical SMILES for 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine is Brc1cncc(NCCc2nc(-c3ccco3)n[nH]2)c1.
What is the InChIKey of 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine?
The InChIKey is XFGBHCCPUPLVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c14-9-6-10(8-15-7-9)16-4-3-12-17-13(19-18-12)11-2-1-5-20-11/h1-2,5-8,16H,3-4H2,(H,17,18,19).
What are the key properties of 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine?
5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine has a molecular weight of 334.18 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]pyridin-3-amine is sourced from PubChem (CID 71924074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).