7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione

C11H8ClN3S — CID 88822322

IUPAC7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione
SMILESS=c1[nH]nc2n1C=Cc1c(Cl)cccc1C2
InChIInChI=1S/C11H8ClN3S/c12-9-3-1-2-7-6-10-13-14-11(16)15(10)5-4-8(7)9/h1-5H,6H2,(H,14,16)
InChIKeyLSDIQYOZCLFXFI-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.13
Rot. Bonds

About 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione

7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione (PubChem CID 88822322) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione.

Molecular Properties

Compound Name7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione
PubChem CID88822322
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione
SMILESS=c1[nH]nc2n1C=Cc1c(Cl)cccc1C2
InChIInChI=1S/C11H8ClN3S/c12-9-3-1-2-7-6-10-13-14-11(16)15(10)5-4-8(7)9/h1-5H,6H2,(H,14,16)
InChIKeyLSDIQYOZCLFXFI-UHFFFAOYSA-N
XLogP3.13
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione?
The IUPAC name of 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione (CID 88822322) is 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione.
What is the SMILES notation for 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione?
The canonical SMILES for 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione is S=c1[nH]nc2n1C=Cc1c(Cl)cccc1C2.
What is the InChIKey of 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione?
The InChIKey is LSDIQYOZCLFXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c12-9-3-1-2-7-6-10-13-14-11(16)15(10)5-4-8(7)9/h1-5H,6H2,(H,14,16).
What are the key properties of 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione?
7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione has a molecular weight of 249.73 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2,11-dihydro-[1,2,4]triazolo[3,4-b][3]benzazepine-3-thione is sourced from PubChem (CID 88822322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).