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

C14H16N4O3 — CID 115339337

IUPAC3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cccc(CCC(=O)O)c1)n1cncn1
InChIInChI=1S/C14H16N4O3/c1-10(18-9-15-8-16-18)14(21)17-12-4-2-3-11(7-12)5-6-13(19)20/h2-4,7-10H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyPDZOMZUVTHEYCT-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.50
Rot. Bonds6

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

3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid (PubChem CID 115339337) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
PubChem CID115339337
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
SMILESCC(C(=O)Nc1cccc(CCC(=O)O)c1)n1cncn1
InChIInChI=1S/C14H16N4O3/c1-10(18-9-15-8-16-18)14(21)17-12-4-2-3-11(7-12)5-6-13(19)20/h2-4,7-10H,5-6H2,1H3,(H,17,21)(H,19,20)
InChIKeyPDZOMZUVTHEYCT-UHFFFAOYSA-N
XLogP1.50
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]acetic acid
CID 65345877
N-[3-(ethylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43601183
N-(3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729037
N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170
3-[2-[2-(1,2,4-triazol-1-yl)propanoylamino]ethyl]benzoic acid
CID 63793859
3-[3-[2-(2-methylpyrazol-3-yl)propanoylamino]phenyl]propanoic acid
CID 122111322
N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71936006
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
5-[2-(1,2,4-triazol-1-yl)propanoylamino]-1-benzofuran-2-carboxylic acid
CID 154780295
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
(2S)-N-[(1S)-2-anilino-2-oxo-1-phenylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213174

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid (CID 115339337) is 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid is CC(C(=O)Nc1cccc(CCC(=O)O)c1)n1cncn1.
What is the InChIKey of 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
The InChIKey is PDZOMZUVTHEYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(18-9-15-8-16-18)14(21)17-12-4-2-3-11(7-12)5-6-13(19)20/h2-4,7-10H,5-6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid?
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 115339337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).