2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid

C17H15N3O4 — CID 155515681

IUPAC2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O4/c21-17(22)12-24-16-8-6-15(7-9-16)23-11-13-10-20(19-18-13)14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)
InChIKeyDNBJYXOWPYJCHQ-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.31
Rot. Bonds7

About 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid

2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid (PubChem CID 155515681) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid
PubChem CID155515681
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C17H15N3O4/c21-17(22)12-24-16-8-6-15(7-9-16)23-11-13-10-20(19-18-13)14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)
InChIKeyDNBJYXOWPYJCHQ-UHFFFAOYSA-N
XLogP2.31
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid (CID 155515681) is 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid is O=C(O)COc1ccc(OCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid?
The InChIKey is DNBJYXOWPYJCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-17(22)12-24-16-8-6-15(7-9-16)23-11-13-10-20(19-18-13)14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22).
What are the key properties of 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid?
2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid has a molecular weight of 325.32 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-phenyltriazol-4-yl)methoxy]phenoxy]acetic acid is sourced from PubChem (CID 155515681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).