1-[(5-bromothiophen-2-yl)methyl]triazole

C7H6BrN3S — CID 86816503

IUPAC1-[(5-bromothiophen-2-yl)methyl]triazole
SMILESBrc1ccc(Cn2ccnn2)s1
InChIInChI=1S/C7H6BrN3S/c8-7-2-1-6(12-7)5-11-4-3-9-10-11/h1-4H,5H2
InChIKeyGPKVHUSNEHRSRS-UHFFFAOYSA-N
MW244.12 g/mol
LogP2.15
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]triazole

1-[(5-bromothiophen-2-yl)methyl]triazole (PubChem CID 86816503) has the molecular formula C7H6BrN3S and a molecular weight of 244.12 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]triazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]triazole
PubChem CID86816503
Molecular FormulaC7H6BrN3S
Molecular Weight244.12 g/mol
Exact Mass242.95
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]triazole
SMILESBrc1ccc(Cn2ccnn2)s1
InChIInChI=1S/C7H6BrN3S/c8-7-2-1-6(12-7)5-11-4-3-9-10-11/h1-4H,5H2
InChIKeyGPKVHUSNEHRSRS-UHFFFAOYSA-N
XLogP2.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]triazole?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]triazole (CID 86816503) is 1-[(5-bromothiophen-2-yl)methyl]triazole.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]triazole?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]triazole is Brc1ccc(Cn2ccnn2)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]triazole?
The InChIKey is GPKVHUSNEHRSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3S/c8-7-2-1-6(12-7)5-11-4-3-9-10-11/h1-4H,5H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]triazole?
1-[(5-bromothiophen-2-yl)methyl]triazole has a molecular weight of 244.12 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]triazole is sourced from PubChem (CID 86816503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).