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

C8H11N3O — CID 106209065

IUPAC4-hex-5-ynyl-1H-1,2,4-triazol-5-one
SMILESC#CCCCCn1cn[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-2-3-4-5-6-11-7-9-10-8(11)12/h1,7H,3-6H2,(H,10,12)
InChIKeyMHDJQBOIOGSKJN-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.37
Rot. Bonds4

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

4-hex-5-ynyl-1H-1,2,4-triazol-5-one (PubChem CID 106209065) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 4-hex-5-ynyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-hex-5-ynyl-1H-1,2,4-triazol-5-one
PubChem CID106209065
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name4-hex-5-ynyl-1H-1,2,4-triazol-5-one
SMILESC#CCCCCn1cn[nH]c1=O
InChIInChI=1S/C8H11N3O/c1-2-3-4-5-6-11-7-9-10-8(11)12/h1,7H,3-6H2,(H,10,12)
InChIKeyMHDJQBOIOGSKJN-UHFFFAOYSA-N
XLogP0.37
TPSA50.68 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 ≤ 50.37
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-hex-5-ynyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-hex-5-ynyl-1H-1,2,4-triazol-5-one (CID 106209065) is 4-hex-5-ynyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-hex-5-ynyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-hex-5-ynyl-1H-1,2,4-triazol-5-one is C#CCCCCn1cn[nH]c1=O.
What is the InChIKey of 4-hex-5-ynyl-1H-1,2,4-triazol-5-one?
The InChIKey is MHDJQBOIOGSKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-4-5-6-11-7-9-10-8(11)12/h1,7H,3-6H2,(H,10,12).
What are the key properties of 4-hex-5-ynyl-1H-1,2,4-triazol-5-one?
4-hex-5-ynyl-1H-1,2,4-triazol-5-one has a molecular weight of 165.20 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-5-ynyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106209065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).