2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid

C13H15N3O3 — CID 83037445

IUPAC2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid
SMILESCCCC(Oc1ncn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-2-6-11(12(17)18)19-13-14-9-16(15-13)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3,(H,17,18)
InChIKeyDIALUSQLQRJQSV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.90
Rot. Bonds6

About 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid

2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid (PubChem CID 83037445) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid.

Molecular Properties

Compound Name2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid
PubChem CID83037445
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid
SMILESCCCC(Oc1ncn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-2-6-11(12(17)18)19-13-14-9-16(15-13)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3,(H,17,18)
InChIKeyDIALUSQLQRJQSV-UHFFFAOYSA-N
XLogP1.90
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid?
The IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid (CID 83037445) is 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid.
What is the SMILES notation for 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid?
The canonical SMILES for 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid is CCCC(Oc1ncn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid?
The InChIKey is DIALUSQLQRJQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-6-11(12(17)18)19-13-14-9-16(15-13)10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid?
2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-1,2,4-triazol-3-yl)oxy]pentanoic acid is sourced from PubChem (CID 83037445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).