3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C11H12F3N5 — CID 167801873

IUPAC3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)C1CCc2nnc(-c3ncc[nH]3)n2CC1
InChIInChI=1S/C11H12F3N5/c12-11(13,14)7-1-2-8-17-18-10(19(8)6-3-7)9-15-4-5-16-9/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyDNVOKGMQMNZKLM-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.18
Rot. Bonds1

About 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 167801873) has the molecular formula C11H12F3N5 and a molecular weight of 271.25 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID167801873
Molecular FormulaC11H12F3N5
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC(F)(F)C1CCc2nnc(-c3ncc[nH]3)n2CC1
InChIInChI=1S/C11H12F3N5/c12-11(13,14)7-1-2-8-17-18-10(19(8)6-3-7)9-15-4-5-16-9/h4-5,7H,1-3,6H2,(H,15,16)
InChIKeyDNVOKGMQMNZKLM-UHFFFAOYSA-N
XLogP2.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 167801873) is 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC(F)(F)C1CCc2nnc(-c3ncc[nH]3)n2CC1.
What is the InChIKey of 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is DNVOKGMQMNZKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N5/c12-11(13,14)7-1-2-8-17-18-10(19(8)6-3-7)9-15-4-5-16-9/h4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 271.25 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)-7-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 167801873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).