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

C7H5Br2N3S2 — CID 4775266

IUPAC3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C7H5Br2N3S2/c1-12-6(10-11-7(12)13)4-2-3(8)5(9)14-4/h2H,1H3,(H,11,13)
InChIKeyZGIVBEVCBVXSKI-UHFFFAOYSA-N
MW355.08 g/mol
LogP3.73
Rot. Bonds1

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

3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4775266) has the molecular formula C7H5Br2N3S2 and a molecular weight of 355.08 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4775266
Molecular FormulaC7H5Br2N3S2
Molecular Weight355.08 g/mol
Exact Mass352.83
IUPAC Name3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S
InChIInChI=1S/C7H5Br2N3S2/c1-12-6(10-11-7(12)13)4-2-3(8)5(9)14-4/h2H,1H3,(H,11,13)
InChIKeyZGIVBEVCBVXSKI-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 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 4775266) is 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2cc(Br)c(Br)s2)n[nH]c1=S.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZGIVBEVCBVXSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2N3S2/c1-12-6(10-11-7(12)13)4-2-3(8)5(9)14-4/h2H,1H3,(H,11,13).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-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 3-(4,5-dibromothiophen-2-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4775266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).