1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C19H17F2N3 — CID 3060167

IUPAC1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCCc1nnc2n1-c1cc(F)ccc1C(c1ccc(F)cc1)CC2
InChIInChI=1S/C19H17F2N3/c1-2-18-22-23-19-10-9-15(12-3-5-13(20)6-4-12)16-8-7-14(21)11-17(16)24(18)19/h3-8,11,15H,2,9-10H2,1H3
InChIKeyFUSFRZHBWVIELL-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.19
Rot. Bonds2

About 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 3060167) has the molecular formula C19H17F2N3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID3060167
Molecular FormulaC19H17F2N3
Molecular Weight325.36 g/mol
Exact Mass325.14
IUPAC Name1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCCc1nnc2n1-c1cc(F)ccc1C(c1ccc(F)cc1)CC2
InChIInChI=1S/C19H17F2N3/c1-2-18-22-23-19-10-9-15(12-3-5-13(20)6-4-12)16-8-7-14(21)11-17(16)24(18)19/h3-8,11,15H,2,9-10H2,1H3
InChIKeyFUSFRZHBWVIELL-UHFFFAOYSA-N
XLogP4.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 3060167) is 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is CCc1nnc2n1-c1cc(F)ccc1C(c1ccc(F)cc1)CC2.
What is the InChIKey of 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is FUSFRZHBWVIELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3/c1-2-18-22-23-19-10-9-15(12-3-5-13(20)6-4-12)16-8-7-14(21)11-17(16)24(18)19/h3-8,11,15H,2,9-10H2,1H3.
What are the key properties of 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 325.36 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-fluoro-6-(4-fluorophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 3060167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).