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

C14H16N4O3 — CID 43211205

IUPAC3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCn1cncn1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c19-13(6-7-18-10-15-9-16-18)17-12(8-14(20)21)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,17,19)(H,20,21)
InChIKeyPGIJUUAHIFBYFK-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.00
Rot. Bonds7

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

3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 43211205) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
PubChem CID43211205
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCn1cncn1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c19-13(6-7-18-10-15-9-16-18)17-12(8-14(20)21)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,17,19)(H,20,21)
InChIKeyPGIJUUAHIFBYFK-UHFFFAOYSA-N
XLogP1.00
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 ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307
N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94198507
N-[(1R)-1-phenylbut-3-ynyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 97057406
N-(3-amino-3-phenylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 80506321
(2S)-3-phenyl-2-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 28788825
N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47138932
N-(2,2-dimethyl-1-phenylpropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86829051
N-[(1R)-1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96575326
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 167889266
N-[4-(phenylcarbamoylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 24676944
3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 53215587

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid (CID 43211205) is 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is O=C(O)CC(NC(=O)CCn1cncn1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is PGIJUUAHIFBYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c19-13(6-7-18-10-15-9-16-18)17-12(8-14(20)21)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,17,19)(H,20,21).
What are the key properties of 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid?
3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[3-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 43211205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).