2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid

C13H14N4O4 — CID 112534382

IUPAC2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid
SMILESCCOc1ccc(C(=O)Nc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C13H14N4O4/c1-2-21-10-5-3-9(4-6-10)13(20)14-11-7-17(16-15-11)8-12(18)19/h3-7H,2,8H2,1H3,(H,14,20)(H,18,19)
InChIKeyKEJYBPIPYHHHCM-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.01
Rot. Bonds6

About 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid

2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid (PubChem CID 112534382) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid
PubChem CID112534382
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid
SMILESCCOc1ccc(C(=O)Nc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C13H14N4O4/c1-2-21-10-5-3-9(4-6-10)13(20)14-11-7-17(16-15-11)8-12(18)19/h3-7H,2,8H2,1H3,(H,14,20)(H,18,19)
InChIKeyKEJYBPIPYHHHCM-UHFFFAOYSA-N
XLogP1.01
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-[6-[(4-ethoxybenzoyl)amino]-2-pyridinyl]benzamide
CID 4204904
2-[3-[[4-(2-methoxyethoxy)benzoyl]amino]pyrazol-1-yl]acetic acid
CID 119231069
4-ethoxy-N-(2-methyltriazol-4-yl)benzamide
CID 112535309
ethyl 2-[4-[(4-methoxy-3-methylbenzoyl)amino]triazol-1-yl]acetate
CID 112535554
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-ethoxybenzamide
CID 19407215
N-(4-chloro-2-pyridinyl)-4-ethoxybenzamide
CID 115626710
N-[5-(4-ethoxyanilino)-2-pyridinyl]benzamide
CID 113034337
4-ethoxy-N-pyridin-4-ylbenzamide
CID 803153
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxybenzamide
CID 19346026
N-(5-bromo-6-methyl-2-pyridinyl)-4-ethoxybenzamide
CID 925722
ethyl 2-[4-[(2,4-dimethylbenzoyl)amino]triazol-1-yl]acetate
CID 112535556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid (CID 112534382) is 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid is CCOc1ccc(C(=O)Nc2cn(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid?
The InChIKey is KEJYBPIPYHHHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-21-10-5-3-9(4-6-10)13(20)14-11-7-17(16-15-11)8-12(18)19/h3-7H,2,8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid?
2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid has a molecular weight of 290.28 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid is sourced from PubChem (CID 112534382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).