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

C7H11N3O — CID 70487233

IUPAC5-(2H-triazol-4-yl)pentan-2-one
SMILESCC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C7H11N3O/c1-6(11)3-2-4-7-5-8-10-9-7/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyUXHRBBBTCIJIDA-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.72
Rot. Bonds4

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

5-(2H-triazol-4-yl)pentan-2-one (PubChem CID 70487233) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 5-(2H-triazol-4-yl)pentan-2-one.

Molecular Properties

Compound Name5-(2H-triazol-4-yl)pentan-2-one
PubChem CID70487233
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name5-(2H-triazol-4-yl)pentan-2-one
SMILESCC(=O)CCCc1cn[nH]n1
InChIInChI=1S/C7H11N3O/c1-6(11)3-2-4-7-5-8-10-9-7/h5H,2-4H2,1H3,(H,8,9,10)
InChIKeyUXHRBBBTCIJIDA-UHFFFAOYSA-N
XLogP0.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2H-triazol-4-yl)pentan-2-one?
The IUPAC name of 5-(2H-triazol-4-yl)pentan-2-one (CID 70487233) is 5-(2H-triazol-4-yl)pentan-2-one.
What is the SMILES notation for 5-(2H-triazol-4-yl)pentan-2-one?
The canonical SMILES for 5-(2H-triazol-4-yl)pentan-2-one is CC(=O)CCCc1cn[nH]n1.
What is the InChIKey of 5-(2H-triazol-4-yl)pentan-2-one?
The InChIKey is UXHRBBBTCIJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-6(11)3-2-4-7-5-8-10-9-7/h5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 5-(2H-triazol-4-yl)pentan-2-one?
5-(2H-triazol-4-yl)pentan-2-one has a molecular weight of 153.19 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-triazol-4-yl)pentan-2-one is sourced from PubChem (CID 70487233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).