4-(5-thiophen-2-yltriazol-1-yl)benzoic acid

C13H9N3O2S — CID 7996614

IUPAC4-(5-thiophen-2-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nncc2-c2cccs2)cc1
InChIInChI=1S/C13H9N3O2S/c17-13(18)9-3-5-10(6-4-9)16-11(8-14-15-16)12-2-1-7-19-12/h1-8H,(H,17,18)
InChIKeyMPJLDDTYUKWEAR-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.69
Rot. Bonds3

About 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid

4-(5-thiophen-2-yltriazol-1-yl)benzoic acid (PubChem CID 7996614) has the molecular formula C13H9N3O2S and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-thiophen-2-yltriazol-1-yl)benzoic acid
PubChem CID7996614
Molecular FormulaC13H9N3O2S
Molecular Weight271.30 g/mol
Exact Mass271.04
IUPAC Name4-(5-thiophen-2-yltriazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nncc2-c2cccs2)cc1
InChIInChI=1S/C13H9N3O2S/c17-13(18)9-3-5-10(6-4-9)16-11(8-14-15-16)12-2-1-7-19-12/h1-8H,(H,17,18)
InChIKeyMPJLDDTYUKWEAR-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid (CID 7996614) is 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2nncc2-c2cccs2)cc1.
What is the InChIKey of 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid?
The InChIKey is MPJLDDTYUKWEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S/c17-13(18)9-3-5-10(6-4-9)16-11(8-14-15-16)12-2-1-7-19-12/h1-8H,(H,17,18).
What are the key properties of 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid?
4-(5-thiophen-2-yltriazol-1-yl)benzoic acid has a molecular weight of 271.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-thiophen-2-yltriazol-1-yl)benzoic acid is sourced from PubChem (CID 7996614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).