2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid

C14H11N3O2S — CID 82369811

IUPAC2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C14H11N3O2S/c18-14(19)8-10-3-5-11(6-4-10)17-9-12(15-16-17)13-2-1-7-20-13/h1-7,9H,8H2,(H,18,19)
InChIKeyVREMIXRSICAFJO-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.62
Rot. Bonds4

About 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid

2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid (PubChem CID 82369811) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid
PubChem CID82369811
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-n2cc(-c3cccs3)nn2)cc1
InChIInChI=1S/C14H11N3O2S/c18-14(19)8-10-3-5-11(6-4-10)17-9-12(15-16-17)13-2-1-7-20-13/h1-7,9H,8H2,(H,18,19)
InChIKeyVREMIXRSICAFJO-UHFFFAOYSA-N
XLogP2.62
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid (CID 82369811) is 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid is O=C(O)Cc1ccc(-n2cc(-c3cccs3)nn2)cc1.
What is the InChIKey of 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid?
The InChIKey is VREMIXRSICAFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-14(19)8-10-3-5-11(6-4-10)17-9-12(15-16-17)13-2-1-7-20-13/h1-7,9H,8H2,(H,18,19).
What are the key properties of 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid?
2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid has a molecular weight of 285.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-thiophen-2-yltriazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 82369811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).