4-pent-4-ynyl-1H-1,2,4-triazol-5-one

C7H9N3O — CID 106220359

IUPAC4-pent-4-ynyl-1H-1,2,4-triazol-5-one
SMILESC#CCCCn1cn[nH]c1=O
InChIInChI=1S/C7H9N3O/c1-2-3-4-5-10-6-8-9-7(10)11/h1,6H,3-5H2,(H,9,11)
InChIKeyMWDMPHSYVYOAMZ-UHFFFAOYSA-N
MW151.17 g/mol
LogP-0.02
Rot. Bonds3

About 4-pent-4-ynyl-1H-1,2,4-triazol-5-one

4-pent-4-ynyl-1H-1,2,4-triazol-5-one (PubChem CID 106220359) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 4-pent-4-ynyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-pent-4-ynyl-1H-1,2,4-triazol-5-one
PubChem CID106220359
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name4-pent-4-ynyl-1H-1,2,4-triazol-5-one
SMILESC#CCCCn1cn[nH]c1=O
InChIInChI=1S/C7H9N3O/c1-2-3-4-5-10-6-8-9-7(10)11/h1,6H,3-5H2,(H,9,11)
InChIKeyMWDMPHSYVYOAMZ-UHFFFAOYSA-N
XLogP-0.02
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pent-4-ynyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-pent-4-ynyl-1H-1,2,4-triazol-5-one (CID 106220359) is 4-pent-4-ynyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-pent-4-ynyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-pent-4-ynyl-1H-1,2,4-triazol-5-one is C#CCCCn1cn[nH]c1=O.
What is the InChIKey of 4-pent-4-ynyl-1H-1,2,4-triazol-5-one?
The InChIKey is MWDMPHSYVYOAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-2-3-4-5-10-6-8-9-7(10)11/h1,6H,3-5H2,(H,9,11).
What are the key properties of 4-pent-4-ynyl-1H-1,2,4-triazol-5-one?
4-pent-4-ynyl-1H-1,2,4-triazol-5-one has a molecular weight of 151.17 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pent-4-ynyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106220359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).