4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid

C12H12N4O3 — CID 54867933

IUPAC4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1-n1cncn1
InChIInChI=1S/C12H12N4O3/c17-11(5-6-12(18)19)15-9-3-1-2-4-10(9)16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyKEGKJSJZTONNKP-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.07
Rot. Bonds5

About 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid

4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid (PubChem CID 54867933) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid
PubChem CID54867933
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccccc1-n1cncn1
InChIInChI=1S/C12H12N4O3/c17-11(5-6-12(18)19)15-9-3-1-2-4-10(9)16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19)
InChIKeyKEGKJSJZTONNKP-UHFFFAOYSA-N
XLogP1.07
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 43699115
3-(propan-2-ylamino)-N-[2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 60854707
4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid
CID 43711492
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(1,2,4-triazol-1-yl)phenyl]propanamide
CID 35371590
phenyl N-[2-(1,2,4-triazol-1-yl)phenyl]carbamate
CID 60755049
2-(benzotriazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 134062871
5-[3-chloro-2-(1,2,4-triazol-1-yl)anilino]-5-oxopentanoic acid
CID 60940339
2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]butanediamide
CID 60847131
(2R)-2-amino-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 79011417
2-(aminomethyl)-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 65225295
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 103830798
5-amino-2-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 104683976

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid (CID 54867933) is 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccccc1-n1cncn1.
What is the InChIKey of 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid?
The InChIKey is KEGKJSJZTONNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-11(5-6-12(18)19)15-9-3-1-2-4-10(9)16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)(H,18,19).
What are the key properties of 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid?
4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid is sourced from PubChem (CID 54867933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).