2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid

C13H14N4O3 — CID 114897949

IUPAC2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
SMILESCc1nc(-c2ccccc2NC(=O)C(C)C(=O)O)n[nH]1
InChIInChI=1S/C13H14N4O3/c1-7(13(19)20)12(18)15-10-6-4-3-5-9(10)11-14-8(2)16-17-11/h3-7H,1-2H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyQBUGCNQXFIWSSY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid

2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid (PubChem CID 114897949) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
PubChem CID114897949
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid
SMILESCc1nc(-c2ccccc2NC(=O)C(C)C(=O)O)n[nH]1
InChIInChI=1S/C13H14N4O3/c1-7(13(19)20)12(18)15-10-6-4-3-5-9(10)11-14-8(2)16-17-11/h3-7H,1-2H3,(H,15,18)(H,19,20)(H,14,16,17)
InChIKeyQBUGCNQXFIWSSY-UHFFFAOYSA-N
XLogP1.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 43698496
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 47423979
(2R)-2-amino-4-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 104902793
5-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-5-oxopentanoic acid
CID 60942165
4-(methylamino)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 60841888
(2S)-2-amino-N-[2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119296859
5-bromo-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
CID 60956125
1-(aminomethyl)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopropane-1-carboxamide
CID 115452444
4-(methanesulfonamido)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 86776880
N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694567
3-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 63139378
2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
CID 43694606

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid (CID 114897949) is 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid is Cc1nc(-c2ccccc2NC(=O)C(C)C(=O)O)n[nH]1.
What is the InChIKey of 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid?
The InChIKey is QBUGCNQXFIWSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7(13(19)20)12(18)15-10-6-4-3-5-9(10)11-14-8(2)16-17-11/h3-7H,1-2H3,(H,15,18)(H,19,20)(H,14,16,17).
What are the key properties of 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid?
2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 114897949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).