1-(2-bromophenyl)-4-thiophen-2-yltriazole

C12H8BrN3S — CID 141461702

IUPAC1-(2-bromophenyl)-4-thiophen-2-yltriazole
SMILESBrc1ccccc1-n1cc(-c2cccs2)nn1
InChIInChI=1S/C12H8BrN3S/c13-9-4-1-2-5-11(9)16-8-10(14-15-16)12-6-3-7-17-12/h1-8H
InChIKeyYUWJNNCIAAHVIH-UHFFFAOYSA-N
MW306.19 g/mol
LogP3.76
Rot. Bonds2

About 1-(2-bromophenyl)-4-thiophen-2-yltriazole

1-(2-bromophenyl)-4-thiophen-2-yltriazole (PubChem CID 141461702) has the molecular formula C12H8BrN3S and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-thiophen-2-yltriazole.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-thiophen-2-yltriazole
PubChem CID141461702
Molecular FormulaC12H8BrN3S
Molecular Weight306.19 g/mol
Exact Mass304.96
IUPAC Name1-(2-bromophenyl)-4-thiophen-2-yltriazole
SMILESBrc1ccccc1-n1cc(-c2cccs2)nn1
InChIInChI=1S/C12H8BrN3S/c13-9-4-1-2-5-11(9)16-8-10(14-15-16)12-6-3-7-17-12/h1-8H
InChIKeyYUWJNNCIAAHVIH-UHFFFAOYSA-N
XLogP3.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-thiophen-2-yltriazole?
The IUPAC name of 1-(2-bromophenyl)-4-thiophen-2-yltriazole (CID 141461702) is 1-(2-bromophenyl)-4-thiophen-2-yltriazole.
What is the SMILES notation for 1-(2-bromophenyl)-4-thiophen-2-yltriazole?
The canonical SMILES for 1-(2-bromophenyl)-4-thiophen-2-yltriazole is Brc1ccccc1-n1cc(-c2cccs2)nn1.
What is the InChIKey of 1-(2-bromophenyl)-4-thiophen-2-yltriazole?
The InChIKey is YUWJNNCIAAHVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3S/c13-9-4-1-2-5-11(9)16-8-10(14-15-16)12-6-3-7-17-12/h1-8H.
What are the key properties of 1-(2-bromophenyl)-4-thiophen-2-yltriazole?
1-(2-bromophenyl)-4-thiophen-2-yltriazole has a molecular weight of 306.19 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-thiophen-2-yltriazole is sourced from PubChem (CID 141461702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).