3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C24H17BrN6OS — CID 3065969

IUPAC3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cn3c4ccc(Br)cc4c4nc5ccccc5nc43)n[nH]c2=S)cc1
InChIInChI=1S/C24H17BrN6OS/c1-32-16-9-7-15(8-10-16)31-21(28-29-24(31)33)13-30-20-11-6-14(25)12-17(20)22-23(30)27-19-5-3-2-4-18(19)26-22/h2-12H,13H2,1H3,(H,29,33)
InChIKeyJKAKKUDSNROZEE-UHFFFAOYSA-N
MW517.41 g/mol
LogP5.80
Rot. Bonds4

About 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3065969) has the molecular formula C24H17BrN6OS and a molecular weight of 517.41 g/mol. Its IUPAC name is 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3065969
Molecular FormulaC24H17BrN6OS
Molecular Weight517.41 g/mol
Exact Mass516.04
IUPAC Name3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cn3c4ccc(Br)cc4c4nc5ccccc5nc43)n[nH]c2=S)cc1
InChIInChI=1S/C24H17BrN6OS/c1-32-16-9-7-15(8-10-16)31-21(28-29-24(31)33)13-30-20-11-6-14(25)12-17(20)22-23(30)27-19-5-3-2-4-18(19)26-22/h2-12H,13H2,1H3,(H,29,33)
InChIKeyJKAKKUDSNROZEE-UHFFFAOYSA-N
XLogP5.80
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.41
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 3065969) is 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(Cn3c4ccc(Br)cc4c4nc5ccccc5nc43)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is JKAKKUDSNROZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN6OS/c1-32-16-9-7-15(8-10-16)31-21(28-29-24(31)33)13-30-20-11-6-14(25)12-17(20)22-23(30)27-19-5-3-2-4-18(19)26-22/h2-12H,13H2,1H3,(H,29,33).
What are the key properties of 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 517.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(9-bromoindolo[3,2-b]quinoxalin-6-yl)methyl]-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3065969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).