4-phenyl-1-thiophen-3-yltriazole

C12H9N3S — CID 90410675

IUPAC4-phenyl-1-thiophen-3-yltriazole
SMILESc1ccc(-c2cn(-c3ccsc3)nn2)cc1
InChIInChI=1S/C12H9N3S/c1-2-4-10(5-3-1)12-8-15(14-13-12)11-6-7-16-9-11/h1-9H
InChIKeyZEJIFXIHZXJXRJ-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.00
Rot. Bonds2

About 4-phenyl-1-thiophen-3-yltriazole

4-phenyl-1-thiophen-3-yltriazole (PubChem CID 90410675) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 4-phenyl-1-thiophen-3-yltriazole.

Molecular Properties

Compound Name4-phenyl-1-thiophen-3-yltriazole
PubChem CID90410675
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name4-phenyl-1-thiophen-3-yltriazole
SMILESc1ccc(-c2cn(-c3ccsc3)nn2)cc1
InChIInChI=1S/C12H9N3S/c1-2-4-10(5-3-1)12-8-15(14-13-12)11-6-7-16-9-11/h1-9H
InChIKeyZEJIFXIHZXJXRJ-UHFFFAOYSA-N
XLogP3.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-thiophen-3-yltriazole?
The IUPAC name of 4-phenyl-1-thiophen-3-yltriazole (CID 90410675) is 4-phenyl-1-thiophen-3-yltriazole.
What is the SMILES notation for 4-phenyl-1-thiophen-3-yltriazole?
The canonical SMILES for 4-phenyl-1-thiophen-3-yltriazole is c1ccc(-c2cn(-c3ccsc3)nn2)cc1.
What is the InChIKey of 4-phenyl-1-thiophen-3-yltriazole?
The InChIKey is ZEJIFXIHZXJXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-4-10(5-3-1)12-8-15(14-13-12)11-6-7-16-9-11/h1-9H.
What are the key properties of 4-phenyl-1-thiophen-3-yltriazole?
4-phenyl-1-thiophen-3-yltriazole has a molecular weight of 227.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-thiophen-3-yltriazole is sourced from PubChem (CID 90410675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).