4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione

C22H14BrN5S — CID 11798183

IUPAC4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3cccnc3nc2-c2ccccc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN5S/c23-16-8-10-17(11-9-16)28-21(26-27-22(28)29)18-13-15-7-4-12-24-20(15)25-19(18)14-5-2-1-3-6-14/h1-13H,(H,27,29)
InChIKeyVCZZDRLBXKBFFJ-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.97
Rot. Bonds3

About 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione

4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 11798183) has the molecular formula C22H14BrN5S and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID11798183
Molecular FormulaC22H14BrN5S
Molecular Weight460.36 g/mol
Exact Mass459.02
IUPAC Name4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3cccnc3nc2-c2ccccc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H14BrN5S/c23-16-8-10-17(11-9-16)28-21(26-27-22(28)29)18-13-15-7-4-12-24-20(15)25-19(18)14-5-2-1-3-6-14/h1-13H,(H,27,29)
InChIKeyVCZZDRLBXKBFFJ-UHFFFAOYSA-N
XLogP5.97
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione
CID 10501998
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione
CID 78320581
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 917341
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
2-(4-bromophenyl)-3-phenylpyrido[2,3-b]pyrazine
CID 142746940
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
1-(4-bromophenyl)-2,4,5-triphenylimidazole
CID 71122850

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione (CID 11798183) is 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3cccnc3nc2-c2ccccc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VCZZDRLBXKBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrN5S/c23-16-8-10-17(11-9-16)28-21(26-27-22(28)29)18-13-15-7-4-12-24-20(15)25-19(18)14-5-2-1-3-6-14/h1-13H,(H,27,29).
What are the key properties of 4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 460.36 g/mol, XLogP of 5.97, 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-(2-phenyl-1,8-naphthyridin-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11798183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).