1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine

C9H14F3N5 — CID 123249274

IUPAC1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3N5/c1-16-8(14-7(13)15-16)17-4-2-3-6(5-17)9(10,11)12/h6H,2-5H2,1H3,(H2,13,15)
InChIKeyWQFHWWKODYVBHO-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.18
Rot. Bonds1

About 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine

1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine (PubChem CID 123249274) has the molecular formula C9H14F3N5 and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine
PubChem CID123249274
Molecular FormulaC9H14F3N5
Molecular Weight249.24 g/mol
Exact Mass249.12
IUPAC Name1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H14F3N5/c1-16-8(14-7(13)15-16)17-4-2-3-6(5-17)9(10,11)12/h6H,2-5H2,1H3,(H2,13,15)
InChIKeyWQFHWWKODYVBHO-UHFFFAOYSA-N
XLogP1.18
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
The IUPAC name of 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine (CID 123249274) is 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
The canonical SMILES for 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine is Cn1nc(N)nc1N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
The InChIKey is WQFHWWKODYVBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5/c1-16-8(14-7(13)15-16)17-4-2-3-6(5-17)9(10,11)12/h6H,2-5H2,1H3,(H2,13,15).
What are the key properties of 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine?
1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine has a molecular weight of 249.24 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 123249274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).