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

C12H12N4O5 — CID 43351546

IUPAC1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(OCCn2cc(C(=O)O)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O5/c1-8-2-3-11(10(6-8)16(19)20)21-5-4-15-7-9(12(17)18)13-14-15/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyKEZAUWFFFRLMPR-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.27
Rot. Bonds6

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

1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 43351546) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID43351546
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(OCCn2cc(C(=O)O)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12N4O5/c1-8-2-3-11(10(6-8)16(19)20)21-5-4-15-7-9(12(17)18)13-14-15/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyKEZAUWFFFRLMPR-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-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
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
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
2-[2-[2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetic acid
CID 161317064
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333
(3R)-3-methyl-1-[2-(4-methyl-2-nitrophenoxy)ethyl]piperidine
CID 893227
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1-(4-bromobutoxy)-4-methyl-2-nitrobenzene
CID 61313190
4-methyl-2-nitro-1-octoxybenzene
CID 11708750

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid (CID 43351546) is 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid is Cc1ccc(OCCn2cc(C(=O)O)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is KEZAUWFFFRLMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c1-8-2-3-11(10(6-8)16(19)20)21-5-4-15-7-9(12(17)18)13-14-15/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(4-methyl-2-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-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43351546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).