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

C9H15F2N5 — CID 102798746

IUPAC1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(C(F)F)n1
InChIInChI=1S/C9H15F2N5/c1-5-6(12)3-2-4-16(5)9-13-8(7(10)11)14-15-9/h5-7H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyWYFLVQXTKXOEFX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.06
Rot. Bonds2

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

1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (PubChem CID 102798746) has the molecular formula C9H15F2N5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
PubChem CID102798746
Molecular FormulaC9H15F2N5
Molecular Weight231.25 g/mol
Exact Mass231.13
IUPAC Name1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(C(F)F)n1
InChIInChI=1S/C9H15F2N5/c1-5-6(12)3-2-4-16(5)9-13-8(7(10)11)14-15-9/h5-7H,2-4,12H2,1H3,(H,13,14,15)
InChIKeyWYFLVQXTKXOEFX-UHFFFAOYSA-N
XLogP1.06
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The IUPAC name of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (CID 102798746) is 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is CC1C(N)CCCN1c1n[nH]c(C(F)F)n1.
What is the InChIKey of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The InChIKey is WYFLVQXTKXOEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N5/c1-5-6(12)3-2-4-16(5)9-13-8(7(10)11)14-15-9/h5-7H,2-4,12H2,1H3,(H,13,14,15).
What are the key properties of 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine has a molecular weight of 231.25 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is sourced from PubChem (CID 102798746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).