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

C16H16F5N3 — CID 143218080

IUPAC6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1=C(F)C(C2CCCc3nnc(CC(F)(F)F)n3C2)=CCC=C1
InChIInChI=1S/C16H16F5N3/c17-12-6-2-1-5-11(15(12)18)10-4-3-7-13-22-23-14(24(13)9-10)8-16(19,20)21/h2,5-6,10H,1,3-4,7-9H2
InChIKeyJQUGSKNCOQENNN-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.37
Rot. Bonds2

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

6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 143218080) has the molecular formula C16H16F5N3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID143218080
Molecular FormulaC16H16F5N3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1=C(F)C(C2CCCc3nnc(CC(F)(F)F)n3C2)=CCC=C1
InChIInChI=1S/C16H16F5N3/c17-12-6-2-1-5-11(15(12)18)10-4-3-7-13-22-23-14(24(13)9-10)8-16(19,20)21/h2,5-6,10H,1,3-4,7-9H2
InChIKeyJQUGSKNCOQENNN-UHFFFAOYSA-N
XLogP4.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[1-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2-methylpropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840468
(9S)-9-[(3Z,5E)-3,4,5-trifluorohepta-1,3,5-trien-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 169631163
6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218071
2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol
CID 143218107
6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218193

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 143218080) is 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC1=C(F)C(C2CCCc3nnc(CC(F)(F)F)n3C2)=CCC=C1.
What is the InChIKey of 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is JQUGSKNCOQENNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N3/c17-12-6-2-1-5-11(15(12)18)10-4-3-7-13-22-23-14(24(13)9-10)8-16(19,20)21/h2,5-6,10H,1,3-4,7-9H2.
What are the key properties of 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 345.32 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 143218080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).