4-(2H-triazol-4-yl)but-2-enenitrile

C6H6N4 — CID 67938433

IUPAC4-(2H-triazol-4-yl)but-2-enenitrile
SMILESN#CC=CCc1cn[nH]n1
InChIInChI=1S/C6H6N4/c7-4-2-1-3-6-5-8-10-9-6/h1-2,5H,3H2,(H,8,9,10)
InChIKeyQKVZQALIELHBLT-UHFFFAOYSA-N
MW134.14 g/mol
LogP0.43
Rot. Bonds2

About 4-(2H-triazol-4-yl)but-2-enenitrile

4-(2H-triazol-4-yl)but-2-enenitrile (PubChem CID 67938433) has the molecular formula C6H6N4 and a molecular weight of 134.14 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)but-2-enenitrile.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)but-2-enenitrile
PubChem CID67938433
Molecular FormulaC6H6N4
Molecular Weight134.14 g/mol
Exact Mass134.06
IUPAC Name4-(2H-triazol-4-yl)but-2-enenitrile
SMILESN#CC=CCc1cn[nH]n1
InChIInChI=1S/C6H6N4/c7-4-2-1-3-6-5-8-10-9-6/h1-2,5H,3H2,(H,8,9,10)
InChIKeyQKVZQALIELHBLT-UHFFFAOYSA-N
XLogP0.43
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-yl)but-2-enenitrile?
The IUPAC name of 4-(2H-triazol-4-yl)but-2-enenitrile (CID 67938433) is 4-(2H-triazol-4-yl)but-2-enenitrile.
What is the SMILES notation for 4-(2H-triazol-4-yl)but-2-enenitrile?
The canonical SMILES for 4-(2H-triazol-4-yl)but-2-enenitrile is N#CC=CCc1cn[nH]n1.
What is the InChIKey of 4-(2H-triazol-4-yl)but-2-enenitrile?
The InChIKey is QKVZQALIELHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4/c7-4-2-1-3-6-5-8-10-9-6/h1-2,5H,3H2,(H,8,9,10).
What are the key properties of 4-(2H-triazol-4-yl)but-2-enenitrile?
4-(2H-triazol-4-yl)but-2-enenitrile has a molecular weight of 134.14 g/mol, XLogP of 0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)but-2-enenitrile is sourced from PubChem (CID 67938433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).