1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid

C12H12N4O5 — CID 29082394

IUPAC1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(OCCn2cc(C(=O)O)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-8-6-9(2-3-11(8)16(19)20)21-5-4-15-7-10(12(17)18)13-14-15/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyISSKTHRXLJAZQQ-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.27
Rot. Bonds6

About 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid

1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 29082394) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID29082394
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(OCCn2cc(C(=O)O)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O5/c1-8-6-9(2-3-11(8)16(19)20)21-5-4-15-7-10(12(17)18)13-14-15/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyISSKTHRXLJAZQQ-UHFFFAOYSA-N
XLogP1.27
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 43351546
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
CID 116792178
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43516929
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid (CID 29082394) is 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid is Cc1cc(OCCn2cc(C(=O)O)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is ISSKTHRXLJAZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-8-6-9(2-3-11(8)16(19)20)21-5-4-15-7-10(12(17)18)13-14-15/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).