2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid

C14H15N5O6 — CID 120698151

IUPAC2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCCOc1ccc(C(=O)NCc2cn(CC(=O)O)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O6/c1-2-25-12-4-3-9(5-11(12)19(23)24)14(22)15-6-10-7-18(17-16-10)8-13(20)21/h3-5,7H,2,6,8H2,1H3,(H,15,22)(H,20,21)
InChIKeyXXEPLDQDRGLBLP-UHFFFAOYSA-N
MW349.30 g/mol
LogP0.60
Rot. Bonds8

About 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698151) has the molecular formula C14H15N5O6 and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698151
Molecular FormulaC14H15N5O6
Molecular Weight349.30 g/mol
Exact Mass349.10
IUPAC Name2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCCOc1ccc(C(=O)NCc2cn(CC(=O)O)nn2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N5O6/c1-2-25-12-4-3-9(5-11(12)19(23)24)14(22)15-6-10-7-18(17-16-10)8-13(20)21/h3-5,7H,2,6,8H2,1H3,(H,15,22)(H,20,21)
InChIKeyXXEPLDQDRGLBLP-UHFFFAOYSA-N
XLogP0.60
TPSA149.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
N-[(3,4-diethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 99997707
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(3-amino-4-bromobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 107813286
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
2-[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]triazol-1-yl]acetic acid
CID 120698505
2-[4-[[(3-bromo-5-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 104850882
2-[4-[[[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 120698151) is 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid is CCOc1ccc(C(=O)NCc2cn(CC(=O)O)nn2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is XXEPLDQDRGLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O6/c1-2-25-12-4-3-9(5-11(12)19(23)24)14(22)15-6-10-7-18(17-16-10)8-13(20)21/h3-5,7H,2,6,8H2,1H3,(H,15,22)(H,20,21).
What are the key properties of 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 349.30 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-ethoxy-3-nitrobenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).