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

C16H27N7O — CID 52947013

IUPAC2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1
InChIInChI=1S/C16H27N7O/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)
InChIKeyHJTYZLPINXUMHQ-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.46
Rot. Bonds11

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

2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide (PubChem CID 52947013) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide
PubChem CID52947013
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1
InChIInChI=1S/C16H27N7O/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)
InChIKeyHJTYZLPINXUMHQ-UHFFFAOYSA-N
XLogP1.46
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.46
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?
The IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide (CID 52947013) is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide.
What is the SMILES notation for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide?
The canonical SMILES for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide is CCCCCCNC(=O)Cn1cc(CCCc2cnc(N)[nH]2)nn1.
What is the InChIKey of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide?
The InChIKey is HJTYZLPINXUMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/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).
What are the key properties of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide?
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-hexylacetamide has a molecular weight of 333.44 g/mol, XLogP of 1.46, 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 is sourced from PubChem (CID 52947013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).