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

C14H18BrN5 — CID 102800773

IUPAC[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(-c3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C14H18BrN5/c15-12-3-1-11(2-4-12)13-17-14(19-18-13)20-7-5-10(9-16)6-8-20/h1-4,10H,5-9,16H2,(H,17,18,19)
InChIKeyZIZXRMWAYUKKSL-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.41
Rot. Bonds3

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

[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800773) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800773
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(-c3ccc(Br)cc3)n2)CC1
InChIInChI=1S/C14H18BrN5/c15-12-3-1-11(2-4-12)13-17-14(19-18-13)20-7-5-10(9-16)6-8-20/h1-4,10H,5-9,16H2,(H,17,18,19)
InChIKeyZIZXRMWAYUKKSL-UHFFFAOYSA-N
XLogP2.41
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800773) is [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is NCC1CCN(c2n[nH]c(-c3ccc(Br)cc3)n2)CC1.
What is the InChIKey of [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is ZIZXRMWAYUKKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c15-12-3-1-11(2-4-12)13-17-14(19-18-13)20-7-5-10(9-16)6-8-20/h1-4,10H,5-9,16H2,(H,17,18,19).
What are the key properties of [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 336.24 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).