3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C13H10BrN3OS — CID 843519

IUPAC3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccc(Br)o2)n[nH]c1=S
InChIInChI=1S/C13H10BrN3OS/c1-8-4-2-3-5-9(8)17-12(15-16-13(17)19)10-6-7-11(14)18-10/h2-7H,1H3,(H,16,19)
InChIKeyCFULHWFMIFPZDI-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.26
Rot. Bonds2

About 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 843519) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID843519
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-n1c(-c2ccc(Br)o2)n[nH]c1=S
InChIInChI=1S/C13H10BrN3OS/c1-8-4-2-3-5-9(8)17-12(15-16-13(17)19)10-6-7-11(14)18-10/h2-7H,1H3,(H,16,19)
InChIKeyCFULHWFMIFPZDI-UHFFFAOYSA-N
XLogP4.26
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.26
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 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 843519) is 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-n1c(-c2ccc(Br)o2)n[nH]c1=S.
What is the InChIKey of 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CFULHWFMIFPZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c1-8-4-2-3-5-9(8)17-12(15-16-13(17)19)10-6-7-11(14)18-10/h2-7H,1H3,(H,16,19).
What are the key properties of 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 336.21 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).