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

C19H29BrN6 — CID 118165287

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C19H29BrN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24)
InChIKeyWDVUKPMRFMWTDG-UHFFFAOYSA-N
MW421.39 g/mol
LogP3.32
Rot. Bonds7

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 118165287) has the molecular formula C19H29BrN6 and a molecular weight of 421.39 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine
PubChem CID118165287
Molecular FormulaC19H29BrN6
Molecular Weight421.39 g/mol
Exact Mass420.16
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C19H29BrN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24)
InChIKeyWDVUKPMRFMWTDG-UHFFFAOYSA-N
XLogP3.32
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)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-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine (CID 118165287) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine is CC(C)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-(2-methylpropyl)piperidin-4-amine?
The InChIKey is WDVUKPMRFMWTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 421.39 g/mol, XLogP of 3.32, 7 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-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 118165287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).