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

C7H6BrN3S2 — CID 4501622

IUPAC3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2csc(Br)c2)n[nH]c1=S
InChIInChI=1S/C7H6BrN3S2/c1-11-6(9-10-7(11)12)4-2-5(8)13-3-4/h2-3H,1H3,(H,10,12)
InChIKeyGKCZYUHGTGNJCE-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.97
Rot. Bonds1

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

3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 4501622) has the molecular formula C7H6BrN3S2 and a molecular weight of 276.18 g/mol. Its IUPAC name is 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID4501622
Molecular FormulaC7H6BrN3S2
Molecular Weight276.18 g/mol
Exact Mass274.92
IUPAC Name3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2csc(Br)c2)n[nH]c1=S
InChIInChI=1S/C7H6BrN3S2/c1-11-6(9-10-7(11)12)4-2-5(8)13-3-4/h2-3H,1H3,(H,10,12)
InChIKeyGKCZYUHGTGNJCE-UHFFFAOYSA-N
XLogP2.97
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 52.97
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-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 4501622) is 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2csc(Br)c2)n[nH]c1=S.
What is the InChIKey of 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GKCZYUHGTGNJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S2/c1-11-6(9-10-7(11)12)4-2-5(8)13-3-4/h2-3H,1H3,(H,10,12).
What are the key properties of 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 276.18 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4501622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).