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

C15H20BrN5 — CID 102799796

IUPAC[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(Cc3cccc(Br)c3)n2)C1
InChIInChI=1S/C15H20BrN5/c16-13-5-1-3-11(7-13)8-14-18-15(20-19-14)21-6-2-4-12(9-17)10-21/h1,3,5,7,12H,2,4,6,8-10,17H2,(H,18,19,20)
InChIKeyDBIJHBVYCIOYFK-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.33
Rot. Bonds4

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

[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (PubChem CID 102799796) 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-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
PubChem CID102799796
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-3-yl]methanamine
SMILESNCC1CCCN(c2n[nH]c(Cc3cccc(Br)c3)n2)C1
InChIInChI=1S/C15H20BrN5/c16-13-5-1-3-11(7-13)8-14-18-15(20-19-14)21-6-2-4-12(9-17)10-21/h1,3,5,7,12H,2,4,6,8-10,17H2,(H,18,19,20)
InChIKeyDBIJHBVYCIOYFK-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

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Related Compounds

[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800552
[1-[5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799823
1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797241
[3-[3-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 102799874
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800011
[1-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800042
[1-[5-[(2-methylpropan-2-yl)oxymethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799830
[1-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 107517334
[1-[5-(propoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 114018304
4-methyl-1-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102798846
[1-[5-(2,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800021
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-3-yl]methanamine?
The IUPAC name of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine (CID 102799796) is [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine is NCC1CCCN(c2n[nH]c(Cc3cccc(Br)c3)n2)C1.
What is the InChIKey of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
The InChIKey is DBIJHBVYCIOYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5/c16-13-5-1-3-11(7-13)8-14-18-15(20-19-14)21-6-2-4-12(9-17)10-21/h1,3,5,7,12H,2,4,6,8-10,17H2,(H,18,19,20).
What are the key properties of [1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine?
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-3-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-3-yl]methanamine is sourced from PubChem (CID 102799796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).