1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine

C15H20BrN5 — CID 102800385

IUPAC1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2n[nH]c(-c3ccc(Br)cc3C)n2)CC1
InChIInChI=1S/C15H20BrN5/c1-10-9-11(16)3-4-13(10)14-18-15(20-19-14)21-7-5-12(17-2)6-8-21/h3-4,9,12,17H,5-8H2,1-2H3,(H,18,19,20)
InChIKeySWSWYFYZTMBHSZ-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.73
Rot. Bonds3

About 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine

1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine (PubChem CID 102800385) has the molecular formula C15H20BrN5 and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
PubChem CID102800385
Molecular FormulaC15H20BrN5
Molecular Weight350.26 g/mol
Exact Mass349.09
IUPAC Name1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2n[nH]c(-c3ccc(Br)cc3C)n2)CC1
InChIInChI=1S/C15H20BrN5/c1-10-9-11(16)3-4-13(10)14-18-15(20-19-14)21-7-5-12(17-2)6-8-21/h3-4,9,12,17H,5-8H2,1-2H3,(H,18,19,20)
InChIKeySWSWYFYZTMBHSZ-UHFFFAOYSA-N
XLogP2.73
TPSA56.84 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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine (CID 102800385) is 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine is CNC1CCN(c2n[nH]c(-c3ccc(Br)cc3C)n2)CC1.
What is the InChIKey of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The InChIKey is SWSWYFYZTMBHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5/c1-10-9-11(16)3-4-13(10)14-18-15(20-19-14)21-7-5-12(17-2)6-8-21/h3-4,9,12,17H,5-8H2,1-2H3,(H,18,19,20).
What are the key properties of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine has a molecular weight of 350.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 102800385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).