1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid

C11H19N5O3 — CID 107500147

IUPAC1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
SMILESNCCCCCC(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N5O3/c12-5-3-1-2-4-10(17)13-6-7-16-8-9(11(18)19)14-15-16/h8H,1-7,12H2,(H,13,17)(H,18,19)
InChIKeyAXOIRPVALCTVCB-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.39
Rot. Bonds9

About 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid

1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 107500147) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
PubChem CID107500147
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid
SMILESNCCCCCC(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H19N5O3/c12-5-3-1-2-4-10(17)13-6-7-16-8-9(11(18)19)14-15-16/h8H,1-7,12H2,(H,13,17)(H,18,19)
InChIKeyAXOIRPVALCTVCB-UHFFFAOYSA-N
XLogP-0.39
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.39
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-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250
1-[2-[(4-amino-3-methylbutanoyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500135
1-[2-[3-(2,2-difluoroethoxy)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 103206086
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-[[2-(5-amino-2-pyridinyl)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500286
1-[2-(3-hydroxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103238187
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500024
1-[2-(2-carbamoyl-3-fluoroanilino)ethyl]triazole-4-carboxylic acid
CID 79516629
1-[2-(piperidin-1-ylcarbamoylamino)ethyl]triazole-4-carboxylic acid
CID 83020136
1-[2-[(3-aminocyclopentanecarbonyl)amino]ethyl]triazole-4-carboxylic acid
CID 107500233

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid (CID 107500147) is 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid is NCCCCCC(=O)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is AXOIRPVALCTVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c12-5-3-1-2-4-10(17)13-6-7-16-8-9(11(18)19)14-15-16/h8H,1-7,12H2,(H,13,17)(H,18,19).
What are the key properties of 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of -0.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-aminohexanoylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107500147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).