1-but-3-enyl-1,2,4-triazole

C6H9N3 — CID 11147711

IUPAC1-but-3-enyl-1,2,4-triazole
SMILESC=CCCn1cncn1
InChIInChI=1S/C6H9N3/c1-2-3-4-9-6-7-5-8-9/h2,5-6H,1,3-4H2
InChIKeyFYYFEABTPHOJFZ-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.85
Rot. Bonds3

About 1-but-3-enyl-1,2,4-triazole

1-but-3-enyl-1,2,4-triazole (PubChem CID 11147711) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 1-but-3-enyl-1,2,4-triazole.

Molecular Properties

Compound Name1-but-3-enyl-1,2,4-triazole
PubChem CID11147711
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name1-but-3-enyl-1,2,4-triazole
SMILESC=CCCn1cncn1
InChIInChI=1S/C6H9N3/c1-2-3-4-9-6-7-5-8-9/h2,5-6H,1,3-4H2
InChIKeyFYYFEABTPHOJFZ-UHFFFAOYSA-N
XLogP0.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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
1-But-1-enyl-1,2,4-triazole
CID 3799311
1-[(E)-but-1-enyl]-1,2,4-triazole
CID 5926094
4H-1,2,4-Triazole, 4-(2-propenyl)-
CID 10898671
1-[(E)-but-2-enyl]-1,2,4-triazole
CID 12591949
1-(2-Methylprop-2-enyl)-1,2,4-triazole
CID 13133624
1-(Prop-2-en-1-yl)-1H-1,2,4-triazol-3-amine
CID 19833650
1,4-Bis(prop-2-enyl)-1,2,4-triazol-4-ium
CID 66809833
3,5-Dibromo-1-(3-buten-1-yl)-1h-1,2,4-triazole
CID 67797823
1-Prop-2-enyl-1,2,4-triazol-4-ium-4-amine
CID 68407805
1-Allyl-4-amino-1,2,4-triazolium bromide
CID 68407807
1-(2-Methylbut-2-enyl)-1,2,4-triazole
CID 73166255

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-1,2,4-triazole?
The IUPAC name of 1-but-3-enyl-1,2,4-triazole (CID 11147711) is 1-but-3-enyl-1,2,4-triazole.
What is the SMILES notation for 1-but-3-enyl-1,2,4-triazole?
The canonical SMILES for 1-but-3-enyl-1,2,4-triazole is C=CCCn1cncn1.
What is the InChIKey of 1-but-3-enyl-1,2,4-triazole?
The InChIKey is FYYFEABTPHOJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-3-4-9-6-7-5-8-9/h2,5-6H,1,3-4H2.
What are the key properties of 1-but-3-enyl-1,2,4-triazole?
1-but-3-enyl-1,2,4-triazole has a molecular weight of 123.16 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-1,2,4-triazole is sourced from PubChem (CID 11147711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).