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

C15H20BrN5 — CID 102800552

IUPAC[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(Cc3cccc(Br)c3)n2)CC1
InChIInChI=1S/C15H20BrN5/c16-13-3-1-2-12(8-13)9-14-18-15(20-19-14)21-6-4-11(10-17)5-7-21/h1-3,8,11H,4-7,9-10,17H2,(H,18,19,20)
InChIKeyKEJNJHWYDNUCCF-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.33
Rot. Bonds4

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

[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800552) has the molecular formula C15H20BrN5 and a molecular weight of 350.26 g/mol. Its IUPAC name is [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800552
Molecular FormulaC15H20BrN5
Molecular Weight350.26 g/mol
Exact Mass349.09
IUPAC Name[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(Cc3cccc(Br)c3)n2)CC1
InChIInChI=1S/C15H20BrN5/c16-13-3-1-2-12(8-13)9-14-18-15(20-19-14)21-6-4-11(10-17)5-7-21/h1-3,8,11H,4-7,9-10,17H2,(H,18,19,20)
InChIKeyKEJNJHWYDNUCCF-UHFFFAOYSA-N
XLogP2.33
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799796
1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797241
[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800666
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793886
[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800788
4-methyl-1-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798846
[1-[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800744
[1-[5-(2-methylbutyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800704
[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800626
[1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799823
1-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793350

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800552) is [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is NCC1CCN(c2n[nH]c(Cc3cccc(Br)c3)n2)CC1.
What is the InChIKey of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is KEJNJHWYDNUCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5/c16-13-3-1-2-12(8-13)9-14-18-15(20-19-14)21-6-4-11(10-17)5-7-21/h1-3,8,11H,4-7,9-10,17H2,(H,18,19,20).
What are the key properties of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 350.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).