5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid

C15H15N3O2S — CID 104538617

IUPAC5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2ccc3sccc3c2)nn1
InChIInChI=1S/C15H15N3O2S/c19-15(20)4-2-1-3-12-10-18(17-16-12)13-5-6-14-11(9-13)7-8-21-14/h5-10H,1-4H2,(H,19,20)
InChIKeyDOBYTHCZOXEOPF-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.28
Rot. Bonds6

About 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid

5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid (PubChem CID 104538617) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid
PubChem CID104538617
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2ccc3sccc3c2)nn1
InChIInChI=1S/C15H15N3O2S/c19-15(20)4-2-1-3-12-10-18(17-16-12)13-5-6-14-11(9-13)7-8-21-14/h5-10H,1-4H2,(H,19,20)
InChIKeyDOBYTHCZOXEOPF-UHFFFAOYSA-N
XLogP3.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid (CID 104538617) is 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(-c2ccc3sccc3c2)nn1.
What is the InChIKey of 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid?
The InChIKey is DOBYTHCZOXEOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-15(20)4-2-1-3-12-10-18(17-16-12)13-5-6-14-11(9-13)7-8-21-14/h5-10H,1-4H2,(H,19,20).
What are the key properties of 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid?
5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid has a molecular weight of 301.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzothiophen-5-yl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).