5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione

C6H6N4S — CID 146037671

IUPAC5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione
SMILESS=C1NN=CCn2nccc21
InChIInChI=1S/C6H6N4S/c11-6-5-1-2-8-10(5)4-3-7-9-6/h1-3H,4H2,(H,9,11)
InChIKeyDFLKMFOXDDNPKJ-UHFFFAOYSA-N
MW166.21 g/mol
LogP0.15
Rot. Bonds

About 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione

5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione (PubChem CID 146037671) has the molecular formula C6H6N4S and a molecular weight of 166.21 g/mol. Its IUPAC name is 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione.

Molecular Properties

Compound Name5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione
PubChem CID146037671
Molecular FormulaC6H6N4S
Molecular Weight166.21 g/mol
Exact Mass166.03
IUPAC Name5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione
SMILESS=C1NN=CCn2nccc21
InChIInChI=1S/C6H6N4S/c11-6-5-1-2-8-10(5)4-3-7-9-6/h1-3H,4H2,(H,9,11)
InChIKeyDFLKMFOXDDNPKJ-UHFFFAOYSA-N
XLogP0.15
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 50.15
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 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione?
The IUPAC name of 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione (CID 146037671) is 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione.
What is the SMILES notation for 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione?
The canonical SMILES for 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione is S=C1NN=CCn2nccc21.
What is the InChIKey of 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione?
The InChIKey is DFLKMFOXDDNPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S/c11-6-5-1-2-8-10(5)4-3-7-9-6/h1-3H,4H2,(H,9,11).
What are the key properties of 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione?
5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione has a molecular weight of 166.21 g/mol, XLogP of 0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydropyrazolo[5,1-d][1,2,5]triazepine-4-thione is sourced from PubChem (CID 146037671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).