3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid

C13H14N4O3 — CID 115339379

IUPAC3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Cn2cncn2)cc1
InChIInChI=1S/C13H14N4O3/c18-12(7-17-9-14-8-15-17)16-11-4-1-10(2-5-11)3-6-13(19)20/h1-2,4-5,8-9H,3,6-7H2,(H,16,18)(H,19,20)
InChIKeyJDYVMLDZRZEPQI-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.93
Rot. Bonds6

About 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid

3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 115339379) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID115339379
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)Cn2cncn2)cc1
InChIInChI=1S/C13H14N4O3/c18-12(7-17-9-14-8-15-17)16-11-4-1-10(2-5-11)3-6-13(19)20/h1-2,4-5,8-9H,3,6-7H2,(H,16,18)(H,19,20)
InChIKeyJDYVMLDZRZEPQI-UHFFFAOYSA-N
XLogP0.93
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 81366961
3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 81369358
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 46958365
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid
CID 104501823
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698
4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
CID 25141499
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 62034643
N-[3-(methylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 43601866

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid (CID 115339379) is 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)Cn2cncn2)cc1.
What is the InChIKey of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is JDYVMLDZRZEPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(7-17-9-14-8-15-17)16-11-4-1-10(2-5-11)3-6-13(19)20/h1-2,4-5,8-9H,3,6-7H2,(H,16,18)(H,19,20).
What are the key properties of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid?
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 115339379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).