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

C13H16N4O2 — CID 103236120

IUPAC1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
SMILESCCc1cccc(NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H16N4O2/c1-2-10-4-3-5-11(8-10)14-6-7-17-9-12(13(18)19)15-16-17/h3-5,8-9,14H,2,6-7H2,1H3,(H,18,19)
InChIKeyNKXKRNQCXOZHHP-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.65
Rot. Bonds6

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

1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 103236120) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
PubChem CID103236120
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid
SMILESCCc1cccc(NCCn2cc(C(=O)O)nn2)c1
InChIInChI=1S/C13H16N4O2/c1-2-10-4-3-5-11(8-10)14-6-7-17-9-12(13(18)19)15-16-17/h3-5,8-9,14H,2,6-7H2,1H3,(H,18,19)
InChIKeyNKXKRNQCXOZHHP-UHFFFAOYSA-N
XLogP1.65
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3-acetamidoanilino)ethyl]triazole-4-carboxylic acid
CID 103233895
1-[2-(3-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103236551
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
CID 103233825
1-[2-[(6-ethoxy-3-pyridinyl)amino]ethyl]triazole-4-carboxylic acid
CID 103257266
1-[2-(3,5-dichloro-4-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 107575633
1-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 107463799
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-[3-(methylaminomethyl)anilino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289946
1-[2-(2-chloro-4-methylanilino)ethyl]triazole-4-carboxylic acid
CID 103236396
1-[2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 136959154

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid (CID 103236120) is 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid is CCc1cccc(NCCn2cc(C(=O)O)nn2)c1.
What is the InChIKey of 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is NKXKRNQCXOZHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-10-4-3-5-11(8-10)14-6-7-17-9-12(13(18)19)15-16-17/h3-5,8-9,14H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103236120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).