2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride

C16H28ClN7O — CID 52947012

IUPAC2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride
SMILESCCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C16H27N7O.ClH/c1-2-3-4-5-9-18-15(24)12-23-11-14(21-22-23)8-6-7-13-10-19-16(17)20-13;/h10-11H,2-9,12H2,1H3,(H,18,24)(H3,17,19,20);1H
InChIKeyQLWDLJSYIVCOQY-UHFFFAOYSA-N
MW369.90 g/mol
LogP1.88
Rot. Bonds11

About 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride

2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride (PubChem CID 52947012) has the molecular formula C16H28ClN7O and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride
PubChem CID52947012
Molecular FormulaC16H28ClN7O
Molecular Weight369.90 g/mol
Exact Mass369.20
IUPAC Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride
SMILESCCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl
InChIInChI=1S/C16H27N7O.ClH/c1-2-3-4-5-9-18-15(24)12-23-11-14(21-22-23)8-6-7-13-10-19-16(17)20-13;/h10-11H,2-9,12H2,1H3,(H,18,24)(H3,17,19,20);1H
InChIKeyQLWDLJSYIVCOQY-UHFFFAOYSA-N
XLogP1.88
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 51.88
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 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride?
The IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride (CID 52947012) is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride.
What is the SMILES notation for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride?
The canonical SMILES for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride is CCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.Cl.
What is the InChIKey of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride?
The InChIKey is QLWDLJSYIVCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O.ClH/c1-2-3-4-5-9-18-15(24)12-23-11-14(21-22-23)8-6-7-13-10-19-16(17)20-13;/h10-11H,2-9,12H2,1H3,(H,18,24)(H3,17,19,20);1H.
What are the key properties of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride?
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride has a molecular weight of 369.90 g/mol, XLogP of 1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide;hydrochloride is sourced from PubChem (CID 52947012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).