6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione

C19H21N3S — CID 2924850

IUPAC6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCC1(C)CN2C(=S)N(c3ccccc3)C(c3ccccc3)N2C1
InChIInChI=1S/C19H21N3S/c1-19(2)13-20-17(15-9-5-3-6-10-15)22(18(23)21(20)14-19)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyQDRVEILXRSWJSO-UHFFFAOYSA-N
MW323.47 g/mol
LogP4.05
Rot. Bonds2

About 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione

6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 2924850) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID2924850
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Name6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESCC1(C)CN2C(=S)N(c3ccccc3)C(c3ccccc3)N2C1
InChIInChI=1S/C19H21N3S/c1-19(2)13-20-17(15-9-5-3-6-10-15)22(18(23)21(20)14-19)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChIKeyQDRVEILXRSWJSO-UHFFFAOYSA-N
XLogP4.05
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 2924850) is 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione is CC1(C)CN2C(=S)N(c3ccccc3)C(c3ccccc3)N2C1.
What is the InChIKey of 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is QDRVEILXRSWJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-19(2)13-20-17(15-9-5-3-6-10-15)22(18(23)21(20)14-19)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3.
What are the key properties of 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione?
6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 323.47 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,2-diphenyl-5,7-dihydro-1H-pyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 2924850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).