5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione

C7H5Br2N3S2 — CID 107963274

IUPAC5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(Br)sc2Br)nc1=S
InChIInChI=1S/C7H5Br2N3S2/c1-12-7(13)10-6(11-12)3-2-4(8)14-5(3)9/h2H,1H3,(H,10,11,13)
InChIKeySKKYPIAWGBFMNE-UHFFFAOYSA-N
MW355.08 g/mol
LogP3.73
Rot. Bonds1

About 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione

5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 107963274) has the molecular formula C7H5Br2N3S2 and a molecular weight of 355.08 g/mol. Its IUPAC name is 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID107963274
Molecular FormulaC7H5Br2N3S2
Molecular Weight355.08 g/mol
Exact Mass352.83
IUPAC Name5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2cc(Br)sc2Br)nc1=S
InChIInChI=1S/C7H5Br2N3S2/c1-12-7(13)10-6(11-12)3-2-4(8)14-5(3)9/h2H,1H3,(H,10,11,13)
InChIKeySKKYPIAWGBFMNE-UHFFFAOYSA-N
XLogP3.73
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.08
LogP ≤ 53.73
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 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 107963274) is 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2cc(Br)sc2Br)nc1=S.
What is the InChIKey of 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is SKKYPIAWGBFMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2N3S2/c1-12-7(13)10-6(11-12)3-2-4(8)14-5(3)9/h2H,1H3,(H,10,11,13).
What are the key properties of 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione has a molecular weight of 355.08 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 107963274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).