2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid

C13H14N4O4 — CID 62034643

IUPAC2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C13H14N4O4/c18-12(5-6-17-9-14-8-15-17)16-10-1-3-11(4-2-10)21-7-13(19)20/h1-4,8-9H,5-7H2,(H,16,18)(H,19,20)
InChIKeyXOMWXJRRJQPQNN-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.77
Rot. Bonds7

About 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid

2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid (PubChem CID 62034643) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
PubChem CID62034643
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C13H14N4O4/c18-12(5-6-17-9-14-8-15-17)16-10-1-3-11(4-2-10)21-7-13(19)20/h1-4,8-9H,5-7H2,(H,16,18)(H,19,20)
InChIKeyXOMWXJRRJQPQNN-UHFFFAOYSA-N
XLogP0.77
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-methyl-4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 119231845
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
N-(4-sulfamoylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 60709326
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
N-[4-(2H-tetrazol-5-yloxy)phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131920439
2-(3,4-dichlorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86929677
N-(4-indazol-1-ylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 75444619
2-[4-[4-(methylamino)butanoylamino]phenoxy]acetic acid
CID 63745885

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid (CID 62034643) is 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid is O=C(O)COc1ccc(NC(=O)CCn2cncn2)cc1.
What is the InChIKey of 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
The InChIKey is XOMWXJRRJQPQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-12(5-6-17-9-14-8-15-17)16-10-1-3-11(4-2-10)21-7-13(19)20/h1-4,8-9H,5-7H2,(H,16,18)(H,19,20).
What are the key properties of 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid?
2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid has a molecular weight of 290.28 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid is sourced from PubChem (CID 62034643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).