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

C12H20F3N5O — CID 103206997

IUPAC4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESCC1CCN(c2n[nH]c(CCOCC(F)(F)F)n2)CC1N
InChIInChI=1S/C12H20F3N5O/c1-8-2-4-20(6-9(8)16)11-17-10(18-19-11)3-5-21-7-12(13,14)15/h8-9H,2-7,16H2,1H3,(H,17,18,19)
InChIKeyGWCRVISHVXKSHL-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.10
Rot. Bonds5

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

4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine (PubChem CID 103206997) has the molecular formula C12H20F3N5O and a molecular weight of 307.32 g/mol. Its IUPAC name is 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
PubChem CID103206997
Molecular FormulaC12H20F3N5O
Molecular Weight307.32 g/mol
Exact Mass307.16
IUPAC Name4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESCC1CCN(c2n[nH]c(CCOCC(F)(F)F)n2)CC1N
InChIInChI=1S/C12H20F3N5O/c1-8-2-4-20(6-9(8)16)11-17-10(18-19-11)3-5-21-7-12(13,14)15/h8-9H,2-7,16H2,1H3,(H,17,18,19)
InChIKeyGWCRVISHVXKSHL-UHFFFAOYSA-N
XLogP1.10
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The IUPAC name of 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine (CID 103206997) is 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine.
What is the SMILES notation for 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The canonical SMILES for 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine is CC1CCN(c2n[nH]c(CCOCC(F)(F)F)n2)CC1N.
What is the InChIKey of 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The InChIKey is GWCRVISHVXKSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5O/c1-8-2-4-20(6-9(8)16)11-17-10(18-19-11)3-5-21-7-12(13,14)15/h8-9H,2-7,16H2,1H3,(H,17,18,19).
What are the key properties of 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine has a molecular weight of 307.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-3-amine is sourced from PubChem (CID 103206997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).