1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid

C10H14N6O2 — CID 103247747

IUPAC1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCn2ccnc2)nn1
InChIInChI=1S/C10H14N6O2/c17-10(18)9-7-16(14-13-9)6-3-11-1-4-15-5-2-12-8-15/h2,5,7-8,11H,1,3-4,6H2,(H,17,18)
InChIKeyJFGDPNRETPKNPE-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.54
Rot. Bonds7

About 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid

1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 103247747) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
PubChem CID103247747
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNCCn2ccnc2)nn1
InChIInChI=1S/C10H14N6O2/c17-10(18)9-7-16(14-13-9)6-3-11-1-4-15-5-2-12-8-15/h2,5,7-8,11H,1,3-4,6H2,(H,17,18)
InChIKeyJFGDPNRETPKNPE-UHFFFAOYSA-N
XLogP-0.54
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
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-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-[2-(3-pyrazol-1-ylpropylamino)ethyl]triazole-4-carboxylic acid
CID 103263440
1-[2-[2-[ethyl(methyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 103249170
methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
CID 104601011
1-[2-[2-[cyclopropyl(ethyl)amino]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114133017
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
3-[4-[(2-imidazol-1-ylethylamino)methyl]triazol-1-yl]propan-1-ol
CID 66268182
1-[2-[(2,3-dihydroxy-2-methylpropyl)amino]ethyl]triazole-4-carboxylic acid
CID 103255983
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
1-[2-(3-phenylbutylamino)ethyl]triazole-4-carboxylic acid
CID 103250697
1-[2-[2-[2-(dimethylamino)ethoxy]ethylamino]ethyl]triazole-4-carboxylic acid
CID 114128422

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid (CID 103247747) is 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCNCCn2ccnc2)nn1.
What is the InChIKey of 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is JFGDPNRETPKNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c17-10(18)9-7-16(14-13-9)6-3-11-1-4-15-5-2-12-8-15/h2,5,7-8,11H,1,3-4,6H2,(H,17,18).
What are the key properties of 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of -0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-imidazol-1-ylethylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103247747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).