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

C14H16N4O3 — CID 81366961

IUPAC3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C14H16N4O3/c19-13(7-8-18-10-15-9-16-18)17-12-4-1-11(2-5-12)3-6-14(20)21/h1-2,4-5,9-10H,3,6-8H2,(H,17,19)(H,20,21)
InChIKeyVXGDKAVOBNKTBJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.32
Rot. Bonds7

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

3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 81366961) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
PubChem CID81366961
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C14H16N4O3/c19-13(7-8-18-10-15-9-16-18)17-12-4-1-11(2-5-12)3-6-14(20)21/h1-2,4-5,9-10H,3,6-8H2,(H,17,19)(H,20,21)
InChIKeyVXGDKAVOBNKTBJ-UHFFFAOYSA-N
XLogP1.32
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
4-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 28788777
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
2-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenoxy]acetic acid
CID 62034643
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
N-(4-sulfamoylphenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 60709326
N-[3-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676210
N-(6-bromo-3-pyridinyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 103789384
2-fluoro-5-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 60750143
N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 131944538
N-(3-aminophenyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 16793646
3-[4-[[2-(tetrazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 81369358

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid (CID 81366961) is 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)CCn2cncn2)cc1.
What is the InChIKey of 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is VXGDKAVOBNKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(7-8-18-10-15-9-16-18)17-12-4-1-11(2-5-12)3-6-14(20)21/h1-2,4-5,9-10H,3,6-8H2,(H,17,19)(H,20,21).
What are the key properties of 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 81366961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).