2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide

C12H20N4O2 — CID 164633926

IUPAC2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide
SMILESO=C(C[C@H]1CCCOC1)NCCCn1ccnn1
InChIInChI=1S/C12H20N4O2/c17-12(9-11-3-1-8-18-10-11)13-4-2-6-16-7-5-14-15-16/h5,7,11H,1-4,6,8-10H2,(H,13,17)/t11-/m1/s1
InChIKeyAYBWMYKPCQHUQP-LLVKDONJSA-N
MW252.32 g/mol
LogP0.60
Rot. Bonds6

About 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide

2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide (PubChem CID 164633926) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide
PubChem CID164633926
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide
SMILESO=C(C[C@H]1CCCOC1)NCCCn1ccnn1
InChIInChI=1S/C12H20N4O2/c17-12(9-11-3-1-8-18-10-11)13-4-2-6-16-7-5-14-15-16/h5,7,11H,1-4,6,8-10H2,(H,13,17)/t11-/m1/s1
InChIKeyAYBWMYKPCQHUQP-LLVKDONJSA-N
XLogP0.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
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-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide (CID 164633926) is 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide is O=C(C[C@H]1CCCOC1)NCCCn1ccnn1.
What is the InChIKey of 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide?
The InChIKey is AYBWMYKPCQHUQP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20N4O2/c17-12(9-11-3-1-8-18-10-11)13-4-2-6-16-7-5-14-15-16/h5,7,11H,1-4,6,8-10H2,(H,13,17)/t11-/m1/s1.
What are the key properties of 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide?
2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide has a molecular weight of 252.32 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-oxan-3-yl]-N-[3-(triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 164633926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).