5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid

C13H23N5O3 — CID 103118965

IUPAC5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCCCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCN
InChIInChI=1S/C13H23N5O3/c1-3-4-5-8-15-12(19)9(2)18-10(6-7-14)11(13(20)21)16-17-18/h9H,3-8,14H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyKKTHWMHRBCQABN-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.34
Rot. Bonds9

About 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid

5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid (PubChem CID 103118965) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
PubChem CID103118965
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Name5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCCCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCN
InChIInChI=1S/C13H23N5O3/c1-3-4-5-8-15-12(19)9(2)18-10(6-7-14)11(13(20)21)16-17-18/h9H,3-8,14H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyKKTHWMHRBCQABN-UHFFFAOYSA-N
XLogP0.34
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid (CID 103118965) is 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid is CCCCCNC(=O)C(C)n1nnc(C(=O)O)c1CCN.
What is the InChIKey of 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid?
The InChIKey is KKTHWMHRBCQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-3-4-5-8-15-12(19)9(2)18-10(6-7-14)11(13(20)21)16-17-18/h9H,3-8,14H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-[1-oxo-1-(pentylamino)propan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 103118965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).