4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione

C14H9BrN4O2S — CID 1294576

IUPAC4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrN4O2S/c15-10-4-6-11(7-5-10)18-13(16-17-14(18)22)9-2-1-3-12(8-9)19(20)21/h1-8H,(H,17,22)
InChIKeyQFCJBUCOMWUKLI-UHFFFAOYSA-N
MW377.22 g/mol
LogP4.27
Rot. Bonds3

About 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione

4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1294576) has the molecular formula C14H9BrN4O2S and a molecular weight of 377.22 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1294576
Molecular FormulaC14H9BrN4O2S
Molecular Weight377.22 g/mol
Exact Mass375.96
IUPAC Name4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C14H9BrN4O2S/c15-10-4-6-11(7-5-10)18-13(16-17-14(18)22)9-2-1-3-12(8-9)19(20)21/h1-8H,(H,17,22)
InChIKeyQFCJBUCOMWUKLI-UHFFFAOYSA-N
XLogP4.27
TPSA76.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-bromophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 672163
5-(3-nitrophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 677491
3-(3-nitrophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 800270
3,4-bis(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 984206
5-(3-Bromophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 670476
5-(3-Methyl-2-nitro-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 764374
4-(2,4-dimethylphenyl)-5-(3-nitrophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 3355050
5-(4-nitrophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 677492
5-(4-bromophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 818329
5-(2-bromophenyl)-4-(3-(trifluoromethyl)phenyl)-4H-1,2,4-triazole-3-thiol
CID 1292591
N-(4-Bromophenyl)-2-[1-(4-nitrophenyl)ethylidene]hydrazinecarbothioamide
CID 46885355
4-(4-bromophenyl)-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 57676346

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione (CID 1294576) is 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1cccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QFCJBUCOMWUKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O2S/c15-10-4-6-11(7-5-10)18-13(16-17-14(18)22)9-2-1-3-12(8-9)19(20)21/h1-8H,(H,17,22).
What are the key properties of 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 377.22 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1294576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).