5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione

C11H10N4S — CID 139216641

IUPAC5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione
SMILESCC1=Nc2ccccc2-n2c(n[nH]c2=S)C1
InChIInChI=1S/C11H10N4S/c1-7-6-10-13-14-11(16)15(10)9-5-3-2-4-8(9)12-7/h2-5H,6H2,1H3,(H,14,16)
InChIKeyFJWLEGFHQYIUOR-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.58
Rot. Bonds

About 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione

5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione (PubChem CID 139216641) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione.

Molecular Properties

Compound Name5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione
PubChem CID139216641
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione
SMILESCC1=Nc2ccccc2-n2c(n[nH]c2=S)C1
InChIInChI=1S/C11H10N4S/c1-7-6-10-13-14-11(16)15(10)9-5-3-2-4-8(9)12-7/h2-5H,6H2,1H3,(H,14,16)
InChIKeyFJWLEGFHQYIUOR-UHFFFAOYSA-N
XLogP2.58
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.58
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 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione?
The IUPAC name of 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione (CID 139216641) is 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione.
What is the SMILES notation for 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione?
The canonical SMILES for 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione is CC1=Nc2ccccc2-n2c(n[nH]c2=S)C1.
What is the InChIKey of 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione?
The InChIKey is FJWLEGFHQYIUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-7-6-10-13-14-11(16)15(10)9-5-3-2-4-8(9)12-7/h2-5H,6H2,1H3,(H,14,16).
What are the key properties of 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione?
5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione has a molecular weight of 230.30 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione is sourced from PubChem (CID 139216641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).