ethane;5-(2H-triazol-4-yl)pentan-2-one

C11H23N3O — CID 157035465

IUPACethane;5-(2H-triazol-4-yl)pentan-2-one
SMILESCC.CC.CC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C7H11N3O.2C2H6/c1-6(11)3-2-4-7-5-8-10-9-7;2*1-2/h5H,2-4H2,1H3,(H,8,9,10);2*1-2H3
InChIKeyDAEFHOLTKBVIIA-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.77
Rot. Bonds4

About ethane;5-(2H-triazol-4-yl)pentan-2-one

ethane;5-(2H-triazol-4-yl)pentan-2-one (PubChem CID 157035465) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is ethane;5-(2H-triazol-4-yl)pentan-2-one.

Molecular Properties

Compound Nameethane;5-(2H-triazol-4-yl)pentan-2-one
PubChem CID157035465
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Nameethane;5-(2H-triazol-4-yl)pentan-2-one
SMILESCC.CC.CC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C7H11N3O.2C2H6/c1-6(11)3-2-4-7-5-8-10-9-7;2*1-2/h5H,2-4H2,1H3,(H,8,9,10);2*1-2H3
InChIKeyDAEFHOLTKBVIIA-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;5-(2H-triazol-4-yl)pentan-2-one?
The IUPAC name of ethane;5-(2H-triazol-4-yl)pentan-2-one (CID 157035465) is ethane;5-(2H-triazol-4-yl)pentan-2-one.
What is the SMILES notation for ethane;5-(2H-triazol-4-yl)pentan-2-one?
The canonical SMILES for ethane;5-(2H-triazol-4-yl)pentan-2-one is CC.CC.CC(=O)CCCc1cn[nH]n1.
What is the InChIKey of ethane;5-(2H-triazol-4-yl)pentan-2-one?
The InChIKey is DAEFHOLTKBVIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O.2C2H6/c1-6(11)3-2-4-7-5-8-10-9-7;2*1-2/h5H,2-4H2,1H3,(H,8,9,10);2*1-2H3.
What are the key properties of ethane;5-(2H-triazol-4-yl)pentan-2-one?
ethane;5-(2H-triazol-4-yl)pentan-2-one has a molecular weight of 213.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(2H-triazol-4-yl)pentan-2-one is sourced from PubChem (CID 157035465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).