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

C15H20BrN5 — CID 102800626

IUPAC[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCc1ccc(Br)c(-c2nc(N3CCC(CN)CC3)n[nH]2)c1
InChIInChI=1S/C15H20BrN5/c1-10-2-3-13(16)12(8-10)14-18-15(20-19-14)21-6-4-11(9-17)5-7-21/h2-3,8,11H,4-7,9,17H2,1H3,(H,18,19,20)
InChIKeyKIQQCGPNUQPDEV-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.72
Rot. Bonds3

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

[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800626) has the molecular formula C15H20BrN5 and a molecular weight of 350.26 g/mol. Its IUPAC name is [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800626
Molecular FormulaC15H20BrN5
Molecular Weight350.26 g/mol
Exact Mass349.09
IUPAC Name[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESCc1ccc(Br)c(-c2nc(N3CCC(CN)CC3)n[nH]2)c1
InChIInChI=1S/C15H20BrN5/c1-10-2-3-13(16)12(8-10)14-18-15(20-19-14)21-6-4-11(9-17)5-7-21/h2-3,8,11H,4-7,9,17H2,1H3,(H,18,19,20)
InChIKeyKIQQCGPNUQPDEV-UHFFFAOYSA-N
XLogP2.72
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797316
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
[1-[5-(2,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800021
[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800788
[1-[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800613
3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol
CID 106500955
[1-[5-(3-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800753
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800729
[1-[5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800545
[1-[5-(2,4-dimethyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800764

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800626) is [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is Cc1ccc(Br)c(-c2nc(N3CCC(CN)CC3)n[nH]2)c1.
What is the InChIKey of [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is KIQQCGPNUQPDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5/c1-10-2-3-13(16)12(8-10)14-18-15(20-19-14)21-6-4-11(9-17)5-7-21/h2-3,8,11H,4-7,9,17H2,1H3,(H,18,19,20).
What are the key properties of [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 350.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).