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

C17H11BrN4S — CID 78320581

IUPAC4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3ccccc3cn2)n1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN4S/c18-13-5-7-14(8-6-13)22-16(20-21-17(22)23)15-9-11-3-1-2-4-12(11)10-19-15/h1-10H,(H,21,23)
InChIKeyGJHBRRWPRDMCBY-UHFFFAOYSA-N
MW383.27 g/mol
LogP4.91
Rot. Bonds2

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

4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 78320581) has the molecular formula C17H11BrN4S and a molecular weight of 383.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID78320581
Molecular FormulaC17H11BrN4S
Molecular Weight383.27 g/mol
Exact Mass381.99
IUPAC Name4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3ccccc3cn2)n1-c1ccc(Br)cc1
InChIInChI=1S/C17H11BrN4S/c18-13-5-7-14(8-6-13)22-16(20-21-17(22)23)15-9-11-3-1-2-4-12(11)10-19-15/h1-10H,(H,21,23)
InChIKeyGJHBRRWPRDMCBY-UHFFFAOYSA-N
XLogP4.91
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 11798183
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-amino-4-(6-bromonaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 81260125
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
3-(3-fluoro-4-pyridinyl)-4-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 54587258
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione (CID 78320581) is 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3ccccc3cn2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GJHBRRWPRDMCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4S/c18-13-5-7-14(8-6-13)22-16(20-21-17(22)23)15-9-11-3-1-2-4-12(11)10-19-15/h1-10H,(H,21,23).
What are the key properties of 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 383.27 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78320581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).