4-propa-1,2-dienyl-2H-triazole

C5H5N3 — CID 88741978

IUPAC4-propa-1,2-dienyl-2H-triazole
SMILESC=C=Cc1cn[nH]n1
InChIInChI=1S/C5H5N3/c1-2-3-5-4-6-8-7-5/h3-4H,1H2,(H,6,7,8)
InChIKeyGQMYUBZEWMPJSZ-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.60
Rot. Bonds1

About 4-propa-1,2-dienyl-2H-triazole

4-propa-1,2-dienyl-2H-triazole (PubChem CID 88741978) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 4-propa-1,2-dienyl-2H-triazole.

Molecular Properties

Compound Name4-propa-1,2-dienyl-2H-triazole
PubChem CID88741978
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name4-propa-1,2-dienyl-2H-triazole
SMILESC=C=Cc1cn[nH]n1
InChIInChI=1S/C5H5N3/c1-2-3-5-4-6-8-7-5/h3-4H,1H2,(H,6,7,8)
InChIKeyGQMYUBZEWMPJSZ-UHFFFAOYSA-N
XLogP0.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propa-1,2-dienyl-2H-triazole?
The IUPAC name of 4-propa-1,2-dienyl-2H-triazole (CID 88741978) is 4-propa-1,2-dienyl-2H-triazole.
What is the SMILES notation for 4-propa-1,2-dienyl-2H-triazole?
The canonical SMILES for 4-propa-1,2-dienyl-2H-triazole is C=C=Cc1cn[nH]n1.
What is the InChIKey of 4-propa-1,2-dienyl-2H-triazole?
The InChIKey is GQMYUBZEWMPJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-2-3-5-4-6-8-7-5/h3-4H,1H2,(H,6,7,8).
What are the key properties of 4-propa-1,2-dienyl-2H-triazole?
4-propa-1,2-dienyl-2H-triazole has a molecular weight of 107.12 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propa-1,2-dienyl-2H-triazole is sourced from PubChem (CID 88741978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).