1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane

C10H15F3N4 — CID 167928995

IUPAC1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane
SMILESFC(F)(F)Cc1nc(N2CCCCCC2)n[nH]1
InChIInChI=1S/C10H15F3N4/c11-10(12,13)7-8-14-9(16-15-8)17-5-3-1-2-4-6-17/h1-7H2,(H,14,15,16)
InChIKeyRVLYNKHARHKHDP-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.29
Rot. Bonds2

About 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane

1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane (PubChem CID 167928995) has the molecular formula C10H15F3N4 and a molecular weight of 248.25 g/mol. Its IUPAC name is 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane.

Molecular Properties

Compound Name1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane
PubChem CID167928995
Molecular FormulaC10H15F3N4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Name1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane
SMILESFC(F)(F)Cc1nc(N2CCCCCC2)n[nH]1
InChIInChI=1S/C10H15F3N4/c11-10(12,13)7-8-14-9(16-15-8)17-5-3-1-2-4-6-17/h1-7H2,(H,14,15,16)
InChIKeyRVLYNKHARHKHDP-UHFFFAOYSA-N
XLogP2.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800134
3-piperidin-1-yl-1H-1,2,4-triazole-5-carboxylic acid
CID 83879786
3,5-dimethyl-1-[5-(2,2,2-trifluoroethoxymethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 103207029
1-[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792902
1-[1-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]-N-methylmethanamine
CID 102799650
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
5-(2-methylprop-1-enyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole
CID 90017697
[1-[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800744
3-(azetidin-1-yl)-5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole
CID 167752461
2-[[3-(azetidin-1-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methyl-1,3-thiazole
CID 167922140
1-[5-(ethoxymethyl)-1H-1,2,4-triazol-3-yl]-4-pyrrolidin-2-ylpiperidine
CID 102793786
[1-[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102800042

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane?
The IUPAC name of 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane (CID 167928995) is 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane.
What is the SMILES notation for 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane?
The canonical SMILES for 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane is FC(F)(F)Cc1nc(N2CCCCCC2)n[nH]1.
What is the InChIKey of 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane?
The InChIKey is RVLYNKHARHKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4/c11-10(12,13)7-8-14-9(16-15-8)17-5-3-1-2-4-6-17/h1-7H2,(H,14,15,16).
What are the key properties of 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane?
1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane has a molecular weight of 248.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]azepane is sourced from PubChem (CID 167928995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).