1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione

C12H11FN4S — CID 20565776

IUPAC1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione
SMILESCCc1nnc2n1-c1ccc(F)cc1C(=S)NC2
InChIInChI=1S/C12H11FN4S/c1-2-10-15-16-11-6-14-12(18)8-5-7(13)3-4-9(8)17(10)11/h3-5H,2,6H2,1H3,(H,14,18)
InChIKeyJCXHNMQJMUXWFS-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.75
Rot. Bonds1

About 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione

1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione (PubChem CID 20565776) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione.

Molecular Properties

Compound Name1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione
PubChem CID20565776
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione
SMILESCCc1nnc2n1-c1ccc(F)cc1C(=S)NC2
InChIInChI=1S/C12H11FN4S/c1-2-10-15-16-11-6-14-12(18)8-5-7(13)3-4-9(8)17(10)11/h3-5H,2,6H2,1H3,(H,14,18)
InChIKeyJCXHNMQJMUXWFS-UHFFFAOYSA-N
XLogP1.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
The IUPAC name of 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione (CID 20565776) is 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione.
What is the SMILES notation for 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
The canonical SMILES for 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione is CCc1nnc2n1-c1ccc(F)cc1C(=S)NC2.
What is the InChIKey of 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
The InChIKey is JCXHNMQJMUXWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-2-10-15-16-11-6-14-12(18)8-5-7(13)3-4-9(8)17(10)11/h3-5H,2,6H2,1H3,(H,14,18).
What are the key properties of 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione?
1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione has a molecular weight of 262.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-fluoro-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-6-thione is sourced from PubChem (CID 20565776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).