3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C15H21BrN6 — CID 118165244

IUPAC3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(CNCc3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C15H21BrN6/c16-13-3-1-11(2-4-13)9-18-10-12-5-7-22(8-6-12)15-19-14(17)20-21-15/h1-4,12,18H,5-10H2,(H3,17,19,20,21)
InChIKeyOCDVYQAHLIXMFX-UHFFFAOYSA-N
MW365.28 g/mol
LogP2.16
Rot. Bonds5

About 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 118165244) has the molecular formula C15H21BrN6 and a molecular weight of 365.28 g/mol. Its IUPAC name is 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID118165244
Molecular FormulaC15H21BrN6
Molecular Weight365.28 g/mol
Exact Mass364.10
IUPAC Name3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(N2CCC(CNCc3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C15H21BrN6/c16-13-3-1-11(2-4-13)9-18-10-12-5-7-22(8-6-12)15-19-14(17)20-21-15/h1-4,12,18H,5-10H2,(H3,17,19,20,21)
InChIKeyOCDVYQAHLIXMFX-UHFFFAOYSA-N
XLogP2.16
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-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 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 118165244) is 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is Nc1nc(N2CCC(CNCc3ccc(Br)cc3)CC2)n[nH]1.
What is the InChIKey of 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is OCDVYQAHLIXMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6/c16-13-3-1-11(2-4-13)9-18-10-12-5-7-22(8-6-12)15-19-14(17)20-21-15/h1-4,12,18H,5-10H2,(H3,17,19,20,21).
What are the key properties of 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 365.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 118165244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).