1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine

C13H15BrFN5 — CID 107950153

IUPAC1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESNC1CCN(c2n[nH]c(-c3ccc(F)c(Br)c3)n2)CC1
InChIInChI=1S/C13H15BrFN5/c14-10-7-8(1-2-11(10)15)12-17-13(19-18-12)20-5-3-9(16)4-6-20/h1-2,7,9H,3-6,16H2,(H,17,18,19)
InChIKeyYKWXXZXCVDEEMJ-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.30
Rot. Bonds2

About 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine

1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 107950153) has the molecular formula C13H15BrFN5 and a molecular weight of 340.20 g/mol. Its IUPAC name is 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID107950153
Molecular FormulaC13H15BrFN5
Molecular Weight340.20 g/mol
Exact Mass339.05
IUPAC Name1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESNC1CCN(c2n[nH]c(-c3ccc(F)c(Br)c3)n2)CC1
InChIInChI=1S/C13H15BrFN5/c14-10-7-8(1-2-11(10)15)12-17-13(19-18-12)20-5-3-9(16)4-6-20/h1-2,7,9H,3-6,16H2,(H,17,18,19)
InChIKeyYKWXXZXCVDEEMJ-UHFFFAOYSA-N
XLogP2.30
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The IUPAC name of 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine (CID 107950153) is 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine is NC1CCN(c2n[nH]c(-c3ccc(F)c(Br)c3)n2)CC1.
What is the InChIKey of 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is YKWXXZXCVDEEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5/c14-10-7-8(1-2-11(10)15)12-17-13(19-18-12)20-5-3-9(16)4-6-20/h1-2,7,9H,3-6,16H2,(H,17,18,19).
What are the key properties of 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 340.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 107950153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).