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

C12H8BrN3S2 — CID 29074119

IUPAC4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1-c1ccc(Br)cc1
InChIInChI=1S/C12H8BrN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17)
InChIKeyRKTIDPKAOWAQRG-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.42
Rot. Bonds2

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

4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 29074119) has the molecular formula C12H8BrN3S2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID29074119
Molecular FormulaC12H8BrN3S2
Molecular Weight338.26 g/mol
Exact Mass336.93
IUPAC Name4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1-c1ccc(Br)cc1
InChIInChI=1S/C12H8BrN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17)
InChIKeyRKTIDPKAOWAQRG-UHFFFAOYSA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 29074119) is 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RKTIDPKAOWAQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3S2/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)17)10-2-1-7-18-10/h1-7H,(H,15,17).
What are the key properties of 4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 338.26 g/mol, XLogP of 4.42, 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-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 29074119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).