N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C9H12F3N5 — CID 2123281

IUPACN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)c1nc(NC2=NCCCCC2)n[nH]1
InChIInChI=1S/C9H12F3N5/c10-9(11,12)7-15-8(17-16-7)14-6-4-2-1-3-5-13-6/h1-5H2,(H2,13,14,15,16,17)
InChIKeyHGLFLFMGPVCRGB-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.21
Rot. Bonds1

About N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2123281) has the molecular formula C9H12F3N5 and a molecular weight of 247.22 g/mol. Its IUPAC name is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2123281
Molecular FormulaC9H12F3N5
Molecular Weight247.22 g/mol
Exact Mass247.10
IUPAC NameN-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)c1nc(NC2=NCCCCC2)n[nH]1
InChIInChI=1S/C9H12F3N5/c10-9(11,12)7-15-8(17-16-7)14-6-4-2-1-3-5-13-6/h1-5H2,(H2,13,14,15,16,17)
InChIKeyHGLFLFMGPVCRGB-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2123281) is N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is FC(F)(F)c1nc(NC2=NCCCCC2)n[nH]1.
What is the InChIKey of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is HGLFLFMGPVCRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5/c10-9(11,12)7-15-8(17-16-7)14-6-4-2-1-3-5-13-6/h1-5H2,(H2,13,14,15,16,17).
What are the key properties of N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 247.22 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2123281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).