1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine

C13H15F2N5 — CID 102793807

IUPAC1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESNC1CCN(c2n[nH]c(-c3c(F)cccc3F)n2)CC1
InChIInChI=1S/C13H15F2N5/c14-9-2-1-3-10(15)11(9)12-17-13(19-18-12)20-6-4-8(16)5-7-20/h1-3,8H,4-7,16H2,(H,17,18,19)
InChIKeyKGAQUZFQWSTPCX-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.68
Rot. Bonds2

About 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine

1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine (PubChem CID 102793807) has the molecular formula C13H15F2N5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
PubChem CID102793807
Molecular FormulaC13H15F2N5
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
SMILESNC1CCN(c2n[nH]c(-c3c(F)cccc3F)n2)CC1
InChIInChI=1S/C13H15F2N5/c14-9-2-1-3-10(15)11(9)12-17-13(19-18-12)20-6-4-8(16)5-7-20/h1-3,8H,4-7,16H2,(H,17,18,19)
InChIKeyKGAQUZFQWSTPCX-UHFFFAOYSA-N
XLogP1.68
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The IUPAC name of 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine (CID 102793807) is 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine is NC1CCN(c2n[nH]c(-c3c(F)cccc3F)n2)CC1.
What is the InChIKey of 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
The InChIKey is KGAQUZFQWSTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N5/c14-9-2-1-3-10(15)11(9)12-17-13(19-18-12)20-6-4-8(16)5-7-20/h1-3,8H,4-7,16H2,(H,17,18,19).
What are the key properties of 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine?
1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine has a molecular weight of 279.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine is sourced from PubChem (CID 102793807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).