2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid

C13H14N4O3 — CID 104547013

IUPAC2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)c1cn[nH]n1
InChIInChI=1S/C13H14N4O3/c1-17(12(18)11-8-14-16-15-11)7-6-9-4-2-3-5-10(9)13(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H,14,15,16)
InChIKeyLFFYCLMZELVXGP-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.82
Rot. Bonds5

About 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid

2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 104547013) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID104547013
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)c1cn[nH]n1
InChIInChI=1S/C13H14N4O3/c1-17(12(18)11-8-14-16-15-11)7-6-9-4-2-3-5-10(9)13(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H,14,15,16)
InChIKeyLFFYCLMZELVXGP-UHFFFAOYSA-N
XLogP0.82
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 104547005
2-[2-[methyl(1,3-thiazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547074
N-methyl-N-(3-phenoxypropyl)-2H-triazole-4-carboxamide
CID 112733409
N-methyl-N-(2-thiophen-2-ylethyl)-2H-triazole-4-carboxamide
CID 79036798
2-[2-[(4-bromo-1H-pyrrole-2-carbonyl)-methylamino]ethyl]benzoic acid
CID 104546873
N-(2-methoxyethyl)-N-methyl-2H-triazole-4-carboxamide
CID 112733912
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
N-methyl-N-phenyl-2H-triazole-4-carboxamide
CID 78968210
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567
N-methyl-N-(2-methylsulfanylethyl)-2H-triazole-4-carboxamide
CID 112698098
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid (CID 104547013) is 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)c1cn[nH]n1.
What is the InChIKey of 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is LFFYCLMZELVXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-17(12(18)11-8-14-16-15-11)7-6-9-4-2-3-5-10(9)13(19)20/h2-5,8H,6-7H2,1H3,(H,19,20)(H,14,15,16).
What are the key properties of 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid?
2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104547013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).