5-(1,2,4-triazol-1-yl)pentan-2-one

C7H11N3O — CID 12591960

IUPAC5-(1,2,4-triazol-1-yl)pentan-2-one
SMILESCC(=O)CCCn1cncn1
InChIInChI=1S/C7H11N3O/c1-7(11)3-2-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
InChIKeyXHDBJHLCJQRXBY-UHFFFAOYSA-N
MW153.19 g/mol
LogP0.65
Rot. Bonds4

About 5-(1,2,4-triazol-1-yl)pentan-2-one

5-(1,2,4-triazol-1-yl)pentan-2-one (PubChem CID 12591960) has the molecular formula C7H11N3O and a molecular weight of 153.19 g/mol. Its IUPAC name is 5-(1,2,4-triazol-1-yl)pentan-2-one.

Molecular Properties

Compound Name5-(1,2,4-triazol-1-yl)pentan-2-one
PubChem CID12591960
Molecular FormulaC7H11N3O
Molecular Weight153.19 g/mol
Exact Mass153.09
IUPAC Name5-(1,2,4-triazol-1-yl)pentan-2-one
SMILESCC(=O)CCCn1cncn1
InChIInChI=1S/C7H11N3O/c1-7(11)3-2-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3
InChIKeyXHDBJHLCJQRXBY-UHFFFAOYSA-N
XLogP0.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2,4-triazol-1-yl)pentan-2-one?
The IUPAC name of 5-(1,2,4-triazol-1-yl)pentan-2-one (CID 12591960) is 5-(1,2,4-triazol-1-yl)pentan-2-one.
What is the SMILES notation for 5-(1,2,4-triazol-1-yl)pentan-2-one?
The canonical SMILES for 5-(1,2,4-triazol-1-yl)pentan-2-one is CC(=O)CCCn1cncn1.
What is the InChIKey of 5-(1,2,4-triazol-1-yl)pentan-2-one?
The InChIKey is XHDBJHLCJQRXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O/c1-7(11)3-2-4-10-6-8-5-9-10/h5-6H,2-4H2,1H3.
What are the key properties of 5-(1,2,4-triazol-1-yl)pentan-2-one?
5-(1,2,4-triazol-1-yl)pentan-2-one has a molecular weight of 153.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,4-triazol-1-yl)pentan-2-one is sourced from PubChem (CID 12591960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).