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

C17H25BrN6 — CID 118165200

IUPAC1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine
SMILESCCN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C17H25BrN6/c1-2-23(10-7-13-3-5-14(18)6-4-13)15-8-11-24(12-9-15)17-20-16(19)21-22-17/h3-6,15H,2,7-12H2,1H3,(H3,19,20,21,22)
InChIKeyHWKLBWJZJVZAFT-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.68
Rot. Bonds6

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

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine (PubChem CID 118165200) has the molecular formula C17H25BrN6 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine
PubChem CID118165200
Molecular FormulaC17H25BrN6
Molecular Weight393.33 g/mol
Exact Mass392.13
IUPAC Name1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine
SMILESCCN(CCc1ccc(Br)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C17H25BrN6/c1-2-23(10-7-13-3-5-14(18)6-4-13)15-8-11-24(12-9-15)17-20-16(19)21-22-17/h3-6,15H,2,7-12H2,1H3,(H3,19,20,21,22)
InChIKeyHWKLBWJZJVZAFT-UHFFFAOYSA-N
XLogP2.68
TPSA74.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.68
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-ethylpiperidin-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

Related Compounds

CID 118165287
CID 118165287
CID 118165313
CID 118165313
CID 118165222
CID 118165222
CID 118165260
CID 118165260
CID 118165413
CID 118165413
CID 118165472
CID 118165472
CID 118165445
CID 118165445
CID 118165625
CID 118165625
CID 13267633
CID 13267633
CID 14450389
CID 14450389
CID 118165270
CID 118165270
CID 118165293
CID 118165293

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-ethylpiperidin-4-amine?
The IUPAC name of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine (CID 118165200) is 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine.
What is the SMILES notation for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine?
The canonical SMILES for 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine is CCN(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-ethylpiperidin-4-amine?
The InChIKey is HWKLBWJZJVZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6/c1-2-23(10-7-13-3-5-14(18)6-4-13)15-8-11-24(12-9-15)17-20-16(19)21-22-17/h3-6,15H,2,7-12H2,1H3,(H3,19,20,21,22).
What are the key properties of 1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine?
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-bromophenyl)ethyl]-N-ethylpiperidin-4-amine has a molecular weight of 393.33 g/mol, XLogP of 2.68, 6 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-ethylpiperidin-4-amine is sourced from PubChem (CID 118165200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).