1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid

C12H14N4O3 — CID 62254735

IUPAC1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)c1ccc(O)cc1
InChIInChI=1S/C12H14N4O3/c1-15(9-2-4-10(17)5-3-9)6-7-16-8-11(12(18)19)13-14-16/h2-5,8,17H,6-7H2,1H3,(H,18,19)
InChIKeyFXGGNISGXRJUFO-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.82
Rot. Bonds5

About 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid

1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 62254735) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
PubChem CID62254735
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid
SMILESCN(CCn1cc(C(=O)O)nn1)c1ccc(O)cc1
InChIInChI=1S/C12H14N4O3/c1-15(9-2-4-10(17)5-3-9)6-7-16-8-11(12(18)19)13-14-16/h2-5,8,17H,6-7H2,1H3,(H,18,19)
InChIKeyFXGGNISGXRJUFO-UHFFFAOYSA-N
XLogP0.82
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-methoxy-N-methylanilino)ethyl]triazole-4-carbohydrazide
CID 63584927
1-[2-[cyclopentyl(methyl)amino]ethyl]triazole-4-carboxylic acid
CID 43267317
1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382
1-[2-[3-(dimethylcarbamoyl)pyrazol-1-yl]ethyl]triazole-4-carboxylic acid
CID 64777982
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[methyl(oxolan-3-yl)amino]ethyl]triazole-4-carboxylic acid
CID 82753610
1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 62978490
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 54994674
[1-[2-(N,4-dimethylanilino)ethyl]triazol-4-yl]methanol
CID 134375658
1-[2-[ethyl(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61446251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid (CID 62254735) is 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid is CN(CCn1cc(C(=O)O)nn1)c1ccc(O)cc1.
What is the InChIKey of 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is FXGGNISGXRJUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15(9-2-4-10(17)5-3-9)6-7-16-8-11(12(18)19)13-14-16/h2-5,8,17H,6-7H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxy-N-methylanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).