1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one

C7H7N3O — CID 65362988

IUPAC1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ncn[nH]1
InChIInChI=1S/C7H7N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h5H,4H2,1H3,(H,8,9,10)
InChIKeyNOLWOAYNWIQDKP-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.40
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one

1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one (PubChem CID 65362988) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one
PubChem CID65362988
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ncn[nH]1
InChIInChI=1S/C7H7N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h5H,4H2,1H3,(H,8,9,10)
InChIKeyNOLWOAYNWIQDKP-UHFFFAOYSA-N
XLogP0.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-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

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one (CID 65362988) is 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one is CC#CCC(=O)c1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one?
The InChIKey is NOLWOAYNWIQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-2-3-4-6(11)7-8-5-9-10-7/h5H,4H2,1H3,(H,8,9,10).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one?
1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one has a molecular weight of 149.15 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)pent-3-yn-1-one is sourced from PubChem (CID 65362988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).