[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

C14H17BrFN5 — CID 102800788

IUPAC[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(-c3c(F)cccc3Br)n2)CC1
InChIInChI=1S/C14H17BrFN5/c15-10-2-1-3-11(16)12(10)13-18-14(20-19-13)21-6-4-9(8-17)5-7-21/h1-3,9H,4-8,17H2,(H,18,19,20)
InChIKeyDBAUZBUKBXVBAS-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.55
Rot. Bonds3

About [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine

[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800788) has the molecular formula C14H17BrFN5 and a molecular weight of 354.23 g/mol. Its IUPAC name is [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800788
Molecular FormulaC14H17BrFN5
Molecular Weight354.23 g/mol
Exact Mass353.07
IUPAC Name[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(-c3c(F)cccc3Br)n2)CC1
InChIInChI=1S/C14H17BrFN5/c15-10-2-1-3-11(16)12(10)13-18-14(20-19-13)21-6-4-9(8-17)5-7-21/h1-3,9H,4-8,17H2,(H,18,19,20)
InChIKeyDBAUZBUKBXVBAS-UHFFFAOYSA-N
XLogP2.55
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793807
(3R)-1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperazine
CID 102797818
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800626
[1-[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800613
[1-[5-(3-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800753
[1-[5-[(3-bromophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800552
3-fluoro-2-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 136678085
1-[5-(3-bromo-4-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 107950153
[1-[5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800545
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800729
1-[5-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794407

Frequently Asked Questions

What is the IUPAC name of [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800788) is [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is NCC1CCN(c2n[nH]c(-c3c(F)cccc3Br)n2)CC1.
What is the InChIKey of [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is DBAUZBUKBXVBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN5/c15-10-2-1-3-11(16)12(10)13-18-14(20-19-13)21-6-4-9(8-17)5-7-21/h1-3,9H,4-8,17H2,(H,18,19,20).
What are the key properties of [1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 354.23 g/mol, XLogP of 2.55, 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-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).