1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid

C9H16N4O4 — CID 103255983

IUPAC1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC(O)(CO)CNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H16N4O4/c1-9(17,6-14)5-10-2-3-13-4-7(8(15)16)11-12-13/h4,10,14,17H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyWKXKGIGNJWZKRC-UHFFFAOYSA-N
MW244.25 g/mol
LogP-1.69
Rot. Bonds7

About 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid

1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid (PubChem CID 103255983) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
PubChem CID103255983
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC Name1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
SMILESCC(O)(CO)CNCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H16N4O4/c1-9(17,6-14)5-10-2-3-13-4-7(8(15)16)11-12-13/h4,10,14,17H,2-3,5-6H2,1H3,(H,15,16)
InChIKeyWKXKGIGNJWZKRC-UHFFFAOYSA-N
XLogP-1.69
TPSA120.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2-hydroxy-2-methylpentyl)amino]ethyl]triazole-4-carboxylic acid
CID 106294589
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-[3-(hydroxymethyl)pentan-3-ylamino]ethyl]triazole-4-carboxylic acid
CID 103249079
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565
1-[2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103256339
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid (CID 103255983) is 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid is CC(O)(CO)CNCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is WKXKGIGNJWZKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4/c1-9(17,6-14)5-10-2-3-13-4-7(8(15)16)11-12-13/h4,10,14,17H,2-3,5-6H2,1H3,(H,15,16).
What are the key properties of 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid?
1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of -1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103255983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).