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

C17H15BrN4O2S — CID 2925111

IUPAC1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESO=[N+]([O-])c1ccc(N2C(=S)N3CCCN3C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN4O2S/c18-13-4-2-12(3-5-13)16-19-10-1-11-20(19)17(25)21(16)14-6-8-15(9-7-14)22(23)24/h2-9,16H,1,10-11H2
InChIKeyDTKDZTRLCCSDEB-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.08
Rot. Bonds3

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

1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (PubChem CID 2925111) has the molecular formula C17H15BrN4O2S and a molecular weight of 419.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
PubChem CID2925111
Molecular FormulaC17H15BrN4O2S
Molecular Weight419.30 g/mol
Exact Mass418.01
IUPAC Name1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
SMILESO=[N+]([O-])c1ccc(N2C(=S)N3CCCN3C2c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H15BrN4O2S/c18-13-4-2-12(3-5-13)16-19-10-1-11-20(19)17(25)21(16)14-6-8-15(9-7-14)22(23)24/h2-9,16H,1,10-11H2
InChIKeyDTKDZTRLCCSDEB-UHFFFAOYSA-N
XLogP4.08
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 3608991
(1R)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 707423
(3aR,6aS)-3-(4-bromophenyl)-1-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 40817652
(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7105499
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
1-bromo-4-nitrobenzene;ethane
CID 91498714
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
(3aS,6aR)-1-(4-methylphenyl)-3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazole-2-thione
CID 42589416
(2S,6R,7S)-7-(4-methylphenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390602
(4E)-1,5-bis(4-bromophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 6222515
1-(4-bromophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2890495
(3S,7aR)-3-methyl-1-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-a]imidazol-2-one
CID 11821375

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The IUPAC name of 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione (CID 2925111) is 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is O=[N+]([O-])c1ccc(N2C(=S)N3CCCN3C2c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
The InChIKey is DTKDZTRLCCSDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O2S/c18-13-4-2-12(3-5-13)16-19-10-1-11-20(19)17(25)21(16)14-6-8-15(9-7-14)22(23)24/h2-9,16H,1,10-11H2.
What are the key properties of 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione?
1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione has a molecular weight of 419.30 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-nitrophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione is sourced from PubChem (CID 2925111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).