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

C7H6BrN3S2 — CID 107963272

IUPAC5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2csc(Br)c2)nc1=S
InChIInChI=1S/C7H6BrN3S2/c1-11-7(12)9-6(10-11)4-2-5(8)13-3-4/h2-3H,1H3,(H,9,10,12)
InChIKeyCHBVBBWMWZNUKE-UHFFFAOYSA-N
MW276.18 g/mol
LogP2.97
Rot. Bonds1

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

5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (PubChem CID 107963272) has the molecular formula C7H6BrN3S2 and a molecular weight of 276.18 g/mol. Its IUPAC name is 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
PubChem CID107963272
Molecular FormulaC7H6BrN3S2
Molecular Weight276.18 g/mol
Exact Mass274.92
IUPAC Name5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
SMILESCn1[nH]c(-c2csc(Br)c2)nc1=S
InChIInChI=1S/C7H6BrN3S2/c1-11-7(12)9-6(10-11)4-2-5(8)13-3-4/h2-3H,1H3,(H,9,10,12)
InChIKeyCHBVBBWMWZNUKE-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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Related Compounds

2,3-Dimethyl-5-thiophen-3-yl-1,3-dihydro-1,2,4-triazole
CID 134314490
5-(5-Bromothiophen-3-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 4501622
2-methyl-5-thiophen-3-yl-1H-1,2,4-triazole-3-thione
CID 104601889
5-(5-iodothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104602025
4-amino-3-(5-bromothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 107963110
5-(5-Bromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 107963245
5-(2,5-Dibromothiophen-3-yl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 107963247
5-(2,5-dibromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 107963274
N-amino-2,5-dibromo-N'-methylthiophene-3-carboximidamide
CID 107965481
N-amino-5-bromo-N'-methylthiophene-3-carboximidamide
CID 107965483
N-amino-2,5-dibromo-N'-ethylthiophene-3-carboximidamide
CID 107965484
N-amino-5-bromo-N'-ethylthiophene-3-carboximidamide
CID 107965486

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione (CID 107963272) is 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is Cn1[nH]c(-c2csc(Br)c2)nc1=S.
What is the InChIKey of 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
The InChIKey is CHBVBBWMWZNUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S2/c1-11-7(12)9-6(10-11)4-2-5(8)13-3-4/h2-3H,1H3,(H,9,10,12).
What are the key properties of 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione?
5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-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 5-(5-bromothiophen-3-yl)-2-methyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 107963272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).