1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

C21H19N3S — CID 3558242

IUPAC1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2cccc3ccccc23)N2CCCN12
InChIInChI=1S/C21H19N3S/c25-21-23-15-7-14-22(23)20(24(21)17-10-2-1-3-11-17)19-13-6-9-16-8-4-5-12-18(16)19/h1-6,8-13,20H,7,14-15H2
InChIKeySYJUGUGPKFQWAV-UHFFFAOYSA-N
MW345.47 g/mol
LogP4.57
Rot. Bonds2

About 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 3558242) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID3558242
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2cccc3ccccc23)N2CCCN12
InChIInChI=1S/C21H19N3S/c25-21-23-15-7-14-22(23)20(24(21)17-10-2-1-3-11-17)19-13-6-9-16-8-4-5-12-18(16)19/h1-6,8-13,20H,7,14-15H2
InChIKeySYJUGUGPKFQWAV-UHFFFAOYSA-N
XLogP4.57
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 54.57
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 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 3558242) is 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is S=C1N(c2ccccc2)C(c2cccc3ccccc23)N2CCCN12.
What is the InChIKey of 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is SYJUGUGPKFQWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c25-21-23-15-7-14-22(23)20(24(21)17-10-2-1-3-11-17)19-13-6-9-16-8-4-5-12-18(16)19/h1-6,8-13,20H,7,14-15H2.
What are the key properties of 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 345.47 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 3558242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).