4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid

C18H16N4O3 — CID 166288333

IUPAC4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C18H16N4O3/c23-17(12-16(18(24)25)13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)22-19-10-11-20-22/h1-11,16H,12H2,(H,21,23)(H,24,25)
InChIKeyIHOVLPGHIDTFKP-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.46
Rot. Bonds6

About 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid

4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid (PubChem CID 166288333) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid
PubChem CID166288333
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid
SMILESO=C(CC(C(=O)O)c1ccccc1)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C18H16N4O3/c23-17(12-16(18(24)25)13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)22-19-10-11-20-22/h1-11,16H,12H2,(H,21,23)(H,24,25)
InChIKeyIHOVLPGHIDTFKP-UHFFFAOYSA-N
XLogP2.46
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-carbamoylanilino)-4-oxo-2-phenylbutanoic acid
CID 42930491
(2S)-4-oxo-2-phenyl-4-(pyridin-3-ylamino)butanoic acid
CID 851940
4-amino-3-methoxy-N-[4-(triazol-2-yl)phenyl]butanamide;hydrochloride
CID 120589330
3-amino-N-(4-anilinophenyl)-3-phenylpropanamide
CID 57278352
(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
CID 79025065
N-(4-hydroxyphenyl)-3,3-diphenylpropanamide
CID 836165
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
CID 40808566
2-phenylbutanedioic acid
CID 161009404
(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
CID 61154782
2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
3-(ethylamino)-2-methyl-N-[4-(triazol-2-yl)phenyl]propanamide
CID 62853616
(2R)-2-amino-N-[4-(triazol-2-yl)phenyl]pentanamide
CID 103795568

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid?
The IUPAC name of 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid (CID 166288333) is 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid is O=C(CC(C(=O)O)c1ccccc1)Nc1ccc(-n2nccn2)cc1.
What is the InChIKey of 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid?
The InChIKey is IHOVLPGHIDTFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-17(12-16(18(24)25)13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)22-19-10-11-20-22/h1-11,16H,12H2,(H,21,23)(H,24,25).
What are the key properties of 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid?
4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-phenyl-4-[4-(triazol-2-yl)anilino]butanoic acid is sourced from PubChem (CID 166288333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).