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

C14H16N4O3 — CID 104501823

IUPAC3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cn2cncn2)cc1
InChIInChI=1S/C14H16N4O3/c1-10(6-14(20)21)11-2-4-12(5-3-11)17-13(19)7-18-9-15-8-16-18/h2-5,8-10H,6-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyTWQGZKJSBGVZAE-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.50
Rot. Bonds6

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

3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid (PubChem CID 104501823) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid
PubChem CID104501823
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NC(=O)Cn2cncn2)cc1
InChIInChI=1S/C14H16N4O3/c1-10(6-14(20)21)11-2-4-12(5-3-11)17-13(19)7-18-9-15-8-16-18/h2-5,8-10H,6-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyTWQGZKJSBGVZAE-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

3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
3-[4-(pentanoylamino)phenyl]butanoic acid
CID 113419992
3-[4-[3-(ethylamino)butanoylamino]phenyl]butanoic acid
CID 104503048
3-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]butanoic acid
CID 104503034
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 46958365
3-[4-(3-methoxypropanoylamino)phenyl]butanoic acid
CID 113419998
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698
3-[4-(diethylcarbamoylamino)phenyl]butanoic acid
CID 104501853
N-(4-bromo-3,5-dimethylphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 106491136
3-[4-[4-(methylamino)butanoylamino]phenyl]butanoic acid
CID 104503002
3-[4-[(2-propoxyacetyl)amino]phenyl]butanoic acid
CID 107938328

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid (CID 104501823) is 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NC(=O)Cn2cncn2)cc1.
What is the InChIKey of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid?
The InChIKey is TWQGZKJSBGVZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(6-14(20)21)11-2-4-12(5-3-11)17-13(19)7-18-9-15-8-16-18/h2-5,8-10H,6-7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid?
3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic 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-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 104501823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).