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

C8H11N3O — CID 66043842

IUPAC3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESC=C(CC)CC(=O)c1ncn[nH]1
InChIInChI=1S/C8H11N3O/c1-3-6(2)4-7(12)8-9-5-10-11-8/h5H,2-4H2,1H3,(H,9,10,11)
InChIKeyBAHSLQNZABHGQB-UHFFFAOYSA-N
MW165.20 g/mol
LogP1.34
Rot. Bonds4

About 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one

3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one (PubChem CID 66043842) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one.

Molecular Properties

Compound Name3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
PubChem CID66043842
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one
SMILESC=C(CC)CC(=O)c1ncn[nH]1
InChIInChI=1S/C8H11N3O/c1-3-6(2)4-7(12)8-9-5-10-11-8/h5H,2-4H2,1H3,(H,9,10,11)
InChIKeyBAHSLQNZABHGQB-UHFFFAOYSA-N
XLogP1.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 21481194
CID 21481194
CID 53760198
CID 53760198
CID 53893430
CID 53893430
CID 57930743
CID 57930743
CID 65362640
CID 65362640
CID 65363219
CID 65363219
CID 83390939
CID 83390939
CID 14978343
CID 14978343
CID 65362763
CID 65362763
CID 65362938
CID 65362938
CID 65362939
CID 65362939
CID 65363044
CID 65363044

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The IUPAC name of 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one (CID 66043842) is 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one.
What is the SMILES notation for 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The canonical SMILES for 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one is C=C(CC)CC(=O)c1ncn[nH]1.
What is the InChIKey of 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
The InChIKey is BAHSLQNZABHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-6(2)4-7(12)8-9-5-10-11-8/h5H,2-4H2,1H3,(H,9,10,11).
What are the key properties of 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one?
3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one has a molecular weight of 165.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(1H-1,2,4-triazol-5-yl)pentan-1-one is sourced from PubChem (CID 66043842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).