1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one

C13H20N4O — CID 50984647

IUPAC1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C13H20N4O/c18-12-4-2-1-3-8-17(12)9-7-11-14-13(16-15-11)10-5-6-10/h10H,1-9H2,(H,14,15,16)
InChIKeyLWYZEEQZAMTKDZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.63
Rot. Bonds4

About 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one

1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one (PubChem CID 50984647) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
PubChem CID50984647
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one
SMILESO=C1CCCCCN1CCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C13H20N4O/c18-12-4-2-1-3-8-17(12)9-7-11-14-13(16-15-11)10-5-6-10/h10H,1-9H2,(H,14,15,16)
InChIKeyLWYZEEQZAMTKDZ-UHFFFAOYSA-N
XLogP1.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one?
The IUPAC name of 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one (CID 50984647) is 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one?
The canonical SMILES for 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one is O=C1CCCCCN1CCc1nc(C2CC2)n[nH]1.
What is the InChIKey of 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one?
The InChIKey is LWYZEEQZAMTKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c18-12-4-2-1-3-8-17(12)9-7-11-14-13(16-15-11)10-5-6-10/h10H,1-9H2,(H,14,15,16).
What are the key properties of 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one?
1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]azepan-2-one is sourced from PubChem (CID 50984647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).