4-but-2-enyl-1,2,4-triazole

C6H9N3 — CID 54402800

IUPAC4-but-2-enyl-1,2,4-triazole
SMILESCC=CCn1cnnc1
InChIInChI=1S/C6H9N3/c1-2-3-4-9-5-7-8-6-9/h2-3,5-6H,4H2,1H3
InChIKeyVOPVRHDZWPGBLU-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.85
Rot. Bonds2

About 4-but-2-enyl-1,2,4-triazole

4-but-2-enyl-1,2,4-triazole (PubChem CID 54402800) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 4-but-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name4-but-2-enyl-1,2,4-triazole
PubChem CID54402800
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name4-but-2-enyl-1,2,4-triazole
SMILESCC=CCn1cnnc1
InChIInChI=1S/C6H9N3/c1-2-3-4-9-5-7-8-6-9/h2-3,5-6H,4H2,1H3
InChIKeyVOPVRHDZWPGBLU-UHFFFAOYSA-N
XLogP0.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,4-Triazole, 1-(2-propenyl)-
CID 572564
4H-1,2,4-Triazole, 4-(2-propenyl)-
CID 10898671
1-[(E)-but-2-enyl]-1,2,4-triazole
CID 12591949
N-prop-2-enyl-N-(1,2,4-triazol-1-ylmethyl)prop-2-en-1-amine
CID 13325786
1-Ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium
CID 13327784
1-Methyl-4-prop-2-enyl-1,2,4-triazol-4-ium-3-thiolate
CID 22373982
4-Prop-2-enyl-1,2,4-triazol-3-amine
CID 55290036
1-[(E)-but-2-enyl]tetrazole
CID 57229389
4-[(E)-3-methoxyprop-2-enyl]-1,2,4-triazole
CID 58710145
1,4-Bis(prop-2-enyl)-1,2,4-triazol-4-ium
CID 66809833
4-(3-Methoxyprop-2-enyl)-1,2,4-triazole
CID 72398769
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255

Frequently Asked Questions

What is the IUPAC name of 4-but-2-enyl-1,2,4-triazole?
The IUPAC name of 4-but-2-enyl-1,2,4-triazole (CID 54402800) is 4-but-2-enyl-1,2,4-triazole.
What is the SMILES notation for 4-but-2-enyl-1,2,4-triazole?
The canonical SMILES for 4-but-2-enyl-1,2,4-triazole is CC=CCn1cnnc1.
What is the InChIKey of 4-but-2-enyl-1,2,4-triazole?
The InChIKey is VOPVRHDZWPGBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-3-4-9-5-7-8-6-9/h2-3,5-6H,4H2,1H3.
What are the key properties of 4-but-2-enyl-1,2,4-triazole?
4-but-2-enyl-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-enyl-1,2,4-triazole is sourced from PubChem (CID 54402800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).