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

C8H14N4O3 — CID 103238187

IUPAC1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCCO)nn1
InChIInChI=1S/C8H14N4O3/c13-5-1-2-9-3-4-12-6-7(8(14)15)10-11-12/h6,9,13H,1-5H2,(H,14,15)
InChIKeyNMKAKBXPLYBVES-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.05
Rot. Bonds7

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

1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103238187) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103238187
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCCO)nn1
InChIInChI=1S/C8H14N4O3/c13-5-1-2-9-3-4-12-6-7(8(14)15)10-11-12/h6,9,13H,1-5H2,(H,14,15)
InChIKeyNMKAKBXPLYBVES-UHFFFAOYSA-N
XLogP-1.05
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
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-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
CID 103255983
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
CID 103247747
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[(1-hydroxycyclobutyl)methylamino]ethyl]triazole-4-carboxylic acid
CID 103268366
1-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl]triazole-4-carboxylic acid
CID 103239565
1-[2-[2-(furan-2-yl)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103242144
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid (CID 103238187) is 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCCCO)nn1.
What is the InChIKey of 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is NMKAKBXPLYBVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3/c13-5-1-2-9-3-4-12-6-7(8(14)15)10-11-12/h6,9,13H,1-5H2,(H,14,15).
What are the key properties of 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of -1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103238187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).