3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine

C8H13F3N4 — CID 79964349

IUPAC3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(CCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)4-3-7-13-6(14-15-7)2-1-5-12/h1-5,12H2,(H,13,14,15)
InChIKeyWYIRRRGXOSLYBX-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.19
Rot. Bonds5

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

3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (PubChem CID 79964349) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
PubChem CID79964349
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine
SMILESNCCCc1nc(CCC(F)(F)F)n[nH]1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)4-3-7-13-6(14-15-7)2-1-5-12/h1-5,12H2,(H,13,14,15)
InChIKeyWYIRRRGXOSLYBX-UHFFFAOYSA-N
XLogP1.19
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The IUPAC name of 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine (CID 79964349) is 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is NCCCc1nc(CCC(F)(F)F)n[nH]1.
What is the InChIKey of 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
The InChIKey is WYIRRRGXOSLYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)4-3-7-13-6(14-15-7)2-1-5-12/h1-5,12H2,(H,13,14,15).
What are the key properties of 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine?
3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine has a molecular weight of 222.21 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-yl]propan-1-amine is sourced from PubChem (CID 79964349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).