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

C12H12N4O4 — CID 29082468

IUPAC1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESNC(=O)c1cccc(OCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C12H12N4O4/c13-11(17)8-2-1-3-9(6-8)20-5-4-16-7-10(12(18)19)14-15-16/h1-3,6-7H,4-5H2,(H2,13,17)(H,18,19)
InChIKeyVHQOHAXLSBHNLM-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.15
Rot. Bonds6

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

1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 29082468) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID29082468
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESNC(=O)c1cccc(OCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C12H12N4O4/c13-11(17)8-2-1-3-9(6-8)20-5-4-16-7-10(12(18)19)14-15-16/h1-3,6-7H,4-5H2,(H2,13,17)(H,18,19)
InChIKeyVHQOHAXLSBHNLM-UHFFFAOYSA-N
XLogP0.15
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
CID 116792178
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43369912
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
1-[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 62579974
3-propoxybenzamide
CID 22311435
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
3-(2-phenylethoxy)benzamide
CID 17135006
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carbohydrazide
CID 63574383
3-[2-[3-(methylcarbamoyl)pyrazol-1-yl]ethoxy]benzoic acid
CID 64777607

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid (CID 29082468) is 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid is NC(=O)c1cccc(OCCn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is VHQOHAXLSBHNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-11(17)8-2-1-3-9(6-8)20-5-4-16-7-10(12(18)19)14-15-16/h1-3,6-7H,4-5H2,(H2,13,17)(H,18,19).
What are the key properties of 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).