1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid

C13H15N5O3 — CID 66289946

IUPAC1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNCc1cccc(NC(=O)Cn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H15N5O3/c1-14-6-9-3-2-4-10(5-9)15-12(19)8-18-7-11(13(20)21)16-17-18/h2-5,7,14H,6,8H2,1H3,(H,15,19)(H,20,21)
InChIKeyOGWYSEUXVSPMSD-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.33
Rot. Bonds6

About 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289946) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289946
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNCc1cccc(NC(=O)Cn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H15N5O3/c1-14-6-9-3-2-4-10(5-9)15-12(19)8-18-7-11(13(20)21)16-17-18/h2-5,7,14H,6,8H2,1H3,(H,15,19)(H,20,21)
InChIKeyOGWYSEUXVSPMSD-UHFFFAOYSA-N
XLogP0.33
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
N-[3-(methylaminomethyl)phenyl]-2-(triazol-1-yl)acetamide
CID 81481429
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
N-[3-(methylaminomethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 43601866
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374
1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938
1-[2-[4-(2-hydroxyethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289113
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
6-[[3-(methylaminomethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 61408010
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
N-(3-ethylphenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 80742856
1-[2-[(1-ethylpyrazol-4-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66287862

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289946) is 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid is CNCc1cccc(NC(=O)Cn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is OGWYSEUXVSPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-14-6-9-3-2-4-10(5-9)15-12(19)8-18-7-11(13(20)21)16-17-18/h2-5,7,14H,6,8H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).