1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine

C16H23BrN6 — CID 118165313

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)
InChIKeyDRIHQKATVUWZLY-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.29
Rot. Bonds5

About 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine (PubChem CID 118165313) has the molecular formula C16H23BrN6 and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine
PubChem CID118165313
Molecular FormulaC16H23BrN6
Molecular Weight379.31 g/mol
Exact Mass378.12
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine
SMILESCN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21)
InChIKeyDRIHQKATVUWZLY-UHFFFAOYSA-N
XLogP2.29
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine (CID 118165313) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine is CN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine?
The InChIKey is DRIHQKATVUWZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN6/c1-22(9-6-12-2-4-13(17)5-3-12)14-7-10-23(11-8-14)16-19-15(18)20-21-16/h2-5,14H,6-11H2,1H3,(H3,18,19,20,21).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine has a molecular weight of 379.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118165313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).