3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione

C16H12BrN3O2S — CID 2038176

IUPAC3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12BrN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23)
InChIKeyWVCKCCUIIGPPNB-UHFFFAOYSA-N
MW390.26 g/mol
LogP4.13
Rot. Bonds2

About 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione

3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 2038176) has the molecular formula C16H12BrN3O2S and a molecular weight of 390.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
PubChem CID2038176
Molecular FormulaC16H12BrN3O2S
Molecular Weight390.26 g/mol
Exact Mass388.98
IUPAC Name3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H12BrN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23)
InChIKeyWVCKCCUIIGPPNB-UHFFFAOYSA-N
XLogP4.13
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 54.13
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 2030287
4-(4-Bromo-phenyl)-5-(3,4-dimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol
CID 986193
4-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-sulfanylidene-1,2,4-triazolidin-3-ylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
CID 1843069
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3,5-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1857531
4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-phenol
CID 1867015
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1952606
3-(4-bromophenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2054913
5-(4-chlorobenzyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2,4-triazole-3-thiol
CID 1941494
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1835925
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methoxybenzyl)-4H-1,2,4-triazole-3-thiol
CID 1868505
5-(2,4-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1976813
3-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
CID 2039982

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (CID 2038176) is 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WVCKCCUIIGPPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23).
What are the key properties of 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 390.26 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2038176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).