1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole

C6H7N3 — CID 14338674

IUPAC1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C=C/n1cncn1
InChIInChI=1S/C6H7N3/c1-2-3-4-9-6-7-5-8-9/h2-6H,1H2/b4-3+
InChIKeySIHLKHFJYMLROJ-ONEGZZNKSA-N
MW121.14 g/mol
LogP0.93
Rot. Bonds2

About 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole

1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole (PubChem CID 14338674) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole
PubChem CID14338674
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C=C/n1cncn1
InChIInChI=1S/C6H7N3/c1-2-3-4-9-6-7-5-8-9/h2-6H,1H2/b4-3+
InChIKeySIHLKHFJYMLROJ-ONEGZZNKSA-N
XLogP0.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Vinyl-1,2,4-triazole
CID 565261
1H-1,2,4-Triazole, 1-(2-propenyl)-
CID 572564
1-propa-1,2-dien-1-yl-1H-1,2,4-triazole
CID 642207
4-Ethenyl-4H-1,2,4-triazole
CID 13739248
1-(2-Fluoroethenyl)-1,2,4-triazole
CID 70575401
1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole
CID 143413676
Ugsddpanjkvxkn-ihwypqmzsa-
CID 13133626
1-But-1-enyl-1,2,4-triazole
CID 3799311
1-[(E)-but-1-enyl]-1,2,4-triazole
CID 5926094
1-[(E)-prop-1-enyl]-1,2,4-triazole
CID 5934849
1-Ethenyl-4-prop-2-enyl-1,2,4-triazol-4-ium
CID 13327784
4-Methylidene-1-(1,2,4-triazol-4-yl)pyridine
CID 23534348

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole (CID 14338674) is 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole is C=C/C=C/n1cncn1.
What is the InChIKey of 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is SIHLKHFJYMLROJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7N3/c1-2-3-4-9-6-7-5-8-9/h2-6H,1H2/b4-3+.
What are the key properties of 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole?
1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 121.14 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 14338674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).