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

C14H17BrFN5 — CID 102798910

IUPAC1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
SMILESCC1CCN(c2n[nH]c(-c3ccc(Br)cc3F)n2)CC1N
InChIInChI=1S/C14H17BrFN5/c1-8-4-5-21(7-12(8)17)14-18-13(19-20-14)10-3-2-9(15)6-11(10)16/h2-3,6,8,12H,4-5,7,17H2,1H3,(H,18,19,20)
InChIKeyLFVQLPNEYCXPBP-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.55
Rot. Bonds2

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

1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine (PubChem CID 102798910) has the molecular formula C14H17BrFN5 and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
PubChem CID102798910
Molecular FormulaC14H17BrFN5
Molecular Weight354.23 g/mol
Exact Mass353.07
IUPAC Name1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
SMILESCC1CCN(c2n[nH]c(-c3ccc(Br)cc3F)n2)CC1N
InChIInChI=1S/C14H17BrFN5/c1-8-4-5-21(7-12(8)17)14-18-13(19-20-14)10-3-2-9(15)6-11(10)16/h2-3,6,8,12H,4-5,7,17H2,1H3,(H,18,19,20)
InChIKeyLFVQLPNEYCXPBP-UHFFFAOYSA-N
XLogP2.55
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-amino-4-methylpiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-3-fluorophenol
CID 136751524
1-[5-(4-bromo-2-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798868
1-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 102798836
1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
CID 102798626
1-[5-(2-bromofuran-3-yl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 106851444
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(3-bromo-4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine
CID 107998481
4-methyl-1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 107971931
4-methyl-1-[5-(2-methyl-4-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 106752830
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The IUPAC name of 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine (CID 102798910) is 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine is CC1CCN(c2n[nH]c(-c3ccc(Br)cc3F)n2)CC1N.
What is the InChIKey of 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
The InChIKey is LFVQLPNEYCXPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN5/c1-8-4-5-21(7-12(8)17)14-18-13(19-20-14)10-3-2-9(15)6-11(10)16/h2-3,6,8,12H,4-5,7,17H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine?
1-[5-(4-bromo-2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine has a molecular weight of 354.23 g/mol, XLogP of 2.55, 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-fluorophenyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-3-amine is sourced from PubChem (CID 102798910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).