2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide

C16H23N5O — CID 177376629

IUPAC2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide
SMILESNCC(=O)NCCCCCCn1ncc(-c2ccccc2)n1
InChIInChI=1S/C16H23N5O/c17-12-16(22)18-10-6-1-2-7-11-21-19-13-15(20-21)14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12,17H2,(H,18,22)
InChIKeyQULBFORYCZKAEF-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.58
Rot. Bonds9

About 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide

2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide (PubChem CID 177376629) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide
PubChem CID177376629
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide
SMILESNCC(=O)NCCCCCCn1ncc(-c2ccccc2)n1
InChIInChI=1S/C16H23N5O/c17-12-16(22)18-10-6-1-2-7-11-21-19-13-15(20-21)14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12,17H2,(H,18,22)
InChIKeyQULBFORYCZKAEF-UHFFFAOYSA-N
XLogP1.58
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide?
The IUPAC name of 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide (CID 177376629) is 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide.
What is the SMILES notation for 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide?
The canonical SMILES for 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide is NCC(=O)NCCCCCCn1ncc(-c2ccccc2)n1.
What is the InChIKey of 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide?
The InChIKey is QULBFORYCZKAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c17-12-16(22)18-10-6-1-2-7-11-21-19-13-15(20-21)14-8-4-3-5-9-14/h3-5,8-9,13H,1-2,6-7,10-12,17H2,(H,18,22).
What are the key properties of 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide?
2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide has a molecular weight of 301.39 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-(4-phenyltriazol-2-yl)hexyl]acetamide is sourced from PubChem (CID 177376629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).