1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

C17H16BrN3S — CID 4209002

IUPAC1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2ccc(Br)cc2)N2CCCN12
InChIInChI=1S/C17H16BrN3S/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2
InChIKeyNQHIUZMHBFTPFS-UHFFFAOYSA-N
MW374.31 g/mol
LogP4.18
Rot. Bonds2

About 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione

1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 4209002) has the molecular formula C17H16BrN3S and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID4209002
Molecular FormulaC17H16BrN3S
Molecular Weight374.31 g/mol
Exact Mass373.02
IUPAC Name1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESS=C1N(c2ccccc2)C(c2ccc(Br)cc2)N2CCCN12
InChIInChI=1S/C17H16BrN3S/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2
InChIKeyNQHIUZMHBFTPFS-UHFFFAOYSA-N
XLogP4.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 54.18
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-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 4209002) is 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is S=C1N(c2ccccc2)C(c2ccc(Br)cc2)N2CCCN12.
What is the InChIKey of 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is NQHIUZMHBFTPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3S/c18-14-9-7-13(8-10-14)16-19-11-4-12-20(19)17(22)21(16)15-5-2-1-3-6-15/h1-3,5-10,16H,4,11-12H2.
What are the key properties of 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 374.31 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 4209002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).