N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C12H20F3N5 — CID 64546920

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C12H20F3N5/c13-12(14,15)8-20-6-3-10(4-7-20)16-5-1-2-11-17-9-18-19-11/h9-10,16H,1-8H2,(H,17,18,19)
InChIKeyHVYFFVFMEGTSFV-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.35
Rot. Bonds6

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 64546920) has the molecular formula C12H20F3N5 and a molecular weight of 291.32 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID64546920
Molecular FormulaC12H20F3N5
Molecular Weight291.32 g/mol
Exact Mass291.17
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESFC(F)(F)CN1CCC(NCCCc2ncn[nH]2)CC1
InChIInChI=1S/C12H20F3N5/c13-12(14,15)8-20-6-3-10(4-7-20)16-5-1-2-11-17-9-18-19-11/h9-10,16H,1-8H2,(H,17,18,19)
InChIKeyHVYFFVFMEGTSFV-UHFFFAOYSA-N
XLogP1.35
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 64546920) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is FC(F)(F)CN1CCC(NCCCc2ncn[nH]2)CC1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is HVYFFVFMEGTSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N5/c13-12(14,15)8-20-6-3-10(4-7-20)16-5-1-2-11-17-9-18-19-11/h9-10,16H,1-8H2,(H,17,18,19).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 291.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 64546920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).