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

C6H4BrN3S — CID 141148507

IUPAC5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole
SMILESBrc1ccc(-c2ncn[nH]2)s1
InChIInChI=1S/C6H4BrN3S/c7-5-2-1-4(11-5)6-8-3-9-10-6/h1-3H,(H,8,9,10)
InChIKeyLJIWMNXABBOVFD-UHFFFAOYSA-N
MW230.09 g/mol
LogP2.30
Rot. Bonds1

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

5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole (PubChem CID 141148507) has the molecular formula C6H4BrN3S and a molecular weight of 230.09 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole
PubChem CID141148507
Molecular FormulaC6H4BrN3S
Molecular Weight230.09 g/mol
Exact Mass228.93
IUPAC Name5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole
SMILESBrc1ccc(-c2ncn[nH]2)s1
InChIInChI=1S/C6H4BrN3S/c7-5-2-1-4(11-5)6-8-3-9-10-6/h1-3H,(H,8,9,10)
InChIKeyLJIWMNXABBOVFD-UHFFFAOYSA-N
XLogP2.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.09
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole (CID 141148507) is 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole is Brc1ccc(-c2ncn[nH]2)s1.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole?
The InChIKey is LJIWMNXABBOVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrN3S/c7-5-2-1-4(11-5)6-8-3-9-10-6/h1-3H,(H,8,9,10).
What are the key properties of 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole?
5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole has a molecular weight of 230.09 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 141148507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).