1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole

C13H10BrN3S — CID 134862715

IUPAC1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole
SMILESBrc1ccc(Cn2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C13H10BrN3S/c14-11-5-3-10(4-6-11)8-17-9-12(15-16-17)13-2-1-7-18-13/h1-7,9H,8H2
InChIKeyYAOZOIXZBVSTDG-UHFFFAOYSA-N
MW320.22 g/mol
LogP3.82
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole

1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole (PubChem CID 134862715) has the molecular formula C13H10BrN3S and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole
PubChem CID134862715
Molecular FormulaC13H10BrN3S
Molecular Weight320.22 g/mol
Exact Mass318.98
IUPAC Name1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole
SMILESBrc1ccc(Cn2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C13H10BrN3S/c14-11-5-3-10(4-6-11)8-17-9-12(15-16-17)13-2-1-7-18-13/h1-7,9H,8H2
InChIKeyYAOZOIXZBVSTDG-UHFFFAOYSA-N
XLogP3.82
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole (CID 134862715) is 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole is Brc1ccc(Cn2cc(-c3cccs3)nn2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole?
The InChIKey is YAOZOIXZBVSTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3S/c14-11-5-3-10(4-6-11)8-17-9-12(15-16-17)13-2-1-7-18-13/h1-7,9H,8H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole?
1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole has a molecular weight of 320.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-thiophen-2-yltriazole is sourced from PubChem (CID 134862715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).