4,5-diethynyl-1-methyltriazole

C7H5N3 — CID 10749212

IUPAC4,5-diethynyl-1-methyltriazole
SMILESC#Cc1nnn(C)c1C#C
InChIInChI=1S/C7H5N3/c1-4-6-7(5-2)10(3)9-8-6/h1-2H,3H3
InChIKeyPIUSAIRWLKJACF-UHFFFAOYSA-N
MW131.14 g/mol
LogP-0.22
Rot. Bonds

About 4,5-diethynyl-1-methyltriazole

4,5-diethynyl-1-methyltriazole (PubChem CID 10749212) has the molecular formula C7H5N3 and a molecular weight of 131.14 g/mol. Its IUPAC name is 4,5-diethynyl-1-methyltriazole.

Molecular Properties

Compound Name4,5-diethynyl-1-methyltriazole
PubChem CID10749212
Molecular FormulaC7H5N3
Molecular Weight131.14 g/mol
Exact Mass131.05
IUPAC Name4,5-diethynyl-1-methyltriazole
SMILESC#Cc1nnn(C)c1C#C
InChIInChI=1S/C7H5N3/c1-4-6-7(5-2)10(3)9-8-6/h1-2H,3H3
InChIKeyPIUSAIRWLKJACF-UHFFFAOYSA-N
XLogP-0.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethynyl-1-methyltriazole?
The IUPAC name of 4,5-diethynyl-1-methyltriazole (CID 10749212) is 4,5-diethynyl-1-methyltriazole.
What is the SMILES notation for 4,5-diethynyl-1-methyltriazole?
The canonical SMILES for 4,5-diethynyl-1-methyltriazole is C#Cc1nnn(C)c1C#C.
What is the InChIKey of 4,5-diethynyl-1-methyltriazole?
The InChIKey is PIUSAIRWLKJACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3/c1-4-6-7(5-2)10(3)9-8-6/h1-2H,3H3.
What are the key properties of 4,5-diethynyl-1-methyltriazole?
4,5-diethynyl-1-methyltriazole has a molecular weight of 131.14 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethynyl-1-methyltriazole is sourced from PubChem (CID 10749212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).