1-phenyl-4-thiophen-2-yltriazole

C12H9N3S — CID 90410677

IUPAC1-phenyl-4-thiophen-2-yltriazole
SMILESc1ccc(-n2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C12H9N3S/c1-2-5-10(6-3-1)15-9-11(13-14-15)12-7-4-8-16-12/h1-9H
InChIKeyCBGQAQPLISQPPB-UHFFFAOYSA-N
MW227.29 g/mol
LogP3.00
Rot. Bonds2

About 1-phenyl-4-thiophen-2-yltriazole

1-phenyl-4-thiophen-2-yltriazole (PubChem CID 90410677) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-phenyl-4-thiophen-2-yltriazole.

Molecular Properties

Compound Name1-phenyl-4-thiophen-2-yltriazole
PubChem CID90410677
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name1-phenyl-4-thiophen-2-yltriazole
SMILESc1ccc(-n2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C12H9N3S/c1-2-5-10(6-3-1)15-9-11(13-14-15)12-7-4-8-16-12/h1-9H
InChIKeyCBGQAQPLISQPPB-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 1-phenyl-4-thiophen-2-yltriazole?
The IUPAC name of 1-phenyl-4-thiophen-2-yltriazole (CID 90410677) is 1-phenyl-4-thiophen-2-yltriazole.
What is the SMILES notation for 1-phenyl-4-thiophen-2-yltriazole?
The canonical SMILES for 1-phenyl-4-thiophen-2-yltriazole is c1ccc(-n2cc(-c3cccs3)nn2)cc1.
What is the InChIKey of 1-phenyl-4-thiophen-2-yltriazole?
The InChIKey is CBGQAQPLISQPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-5-10(6-3-1)15-9-11(13-14-15)12-7-4-8-16-12/h1-9H.
What are the key properties of 1-phenyl-4-thiophen-2-yltriazole?
1-phenyl-4-thiophen-2-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 1-phenyl-4-thiophen-2-yltriazole is sourced from PubChem (CID 90410677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).