2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide

C17H25BrN4O — CID 60559230

IUPAC2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
SMILESCC(Cn1cncn1)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H25BrN4O/c1-12(8-22-11-19-10-20-22)21-15(23)7-16-3-13-2-14(4-16)6-17(18,5-13)9-16/h10-14H,2-9H2,1H3,(H,21,23)
InChIKeyGFCAFEBXEJWAJJ-UHFFFAOYSA-N
MW381.32 g/mol
LogP2.91
Rot. Bonds5

About 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide

2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide (PubChem CID 60559230) has the molecular formula C17H25BrN4O and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
PubChem CID60559230
Molecular FormulaC17H25BrN4O
Molecular Weight381.32 g/mol
Exact Mass380.12
IUPAC Name2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
SMILESCC(Cn1cncn1)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C17H25BrN4O/c1-12(8-22-11-19-10-20-22)21-15(23)7-16-3-13-2-14(4-16)6-17(18,5-13)9-16/h10-14H,2-9H2,1H3,(H,21,23)
InChIKeyGFCAFEBXEJWAJJ-UHFFFAOYSA-N
XLogP2.91
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide (CID 60559230) is 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide is CC(Cn1cncn1)NC(=O)CC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
The InChIKey is GFCAFEBXEJWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O/c1-12(8-22-11-19-10-20-22)21-15(23)7-16-3-13-2-14(4-16)6-17(18,5-13)9-16/h10-14H,2-9H2,1H3,(H,21,23).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide?
2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide has a molecular weight of 381.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 60559230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).