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

C14H18BrN5 — CID 102793980

IUPAC1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1cc(Br)ccc1-c1nc(N2CCC(N)CC2)n[nH]1
InChIInChI=1S/C14H18BrN5/c1-9-8-10(15)2-3-12(9)13-17-14(19-18-13)20-6-4-11(16)5-7-20/h2-3,8,11H,4-7,16H2,1H3,(H,17,18,19)
InChIKeyQQKCHRGIBIAPHP-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.47
Rot. Bonds2

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

1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 102793980) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID102793980
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESCc1cc(Br)ccc1-c1nc(N2CCC(N)CC2)n[nH]1
InChIInChI=1S/C14H18BrN5/c1-9-8-10(15)2-3-12(9)13-17-14(19-18-13)20-6-4-11(16)5-7-20/h2-3,8,11H,4-7,16H2,1H3,(H,17,18,19)
InChIKeyQQKCHRGIBIAPHP-UHFFFAOYSA-N
XLogP2.47
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793827
1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798910
1-[5-(2-fluoro-3-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793968
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793057
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798868
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
1-[5-(5-chloro-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793370
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-3,5-dimethylpiperazine
CID 102797309

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The IUPAC name of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine (CID 102793980) is 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine is Cc1cc(Br)ccc1-c1nc(N2CCC(N)CC2)n[nH]1.
What is the InChIKey of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is QQKCHRGIBIAPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-9-8-10(15)2-3-12(9)13-17-14(19-18-13)20-6-4-11(16)5-7-20/h2-3,8,11H,4-7,16H2,1H3,(H,17,18,19).
What are the key properties of 1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 336.24 g/mol, XLogP of 2.47, 2 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]piperidin-4-amine is sourced from PubChem (CID 102793980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).