1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole

C6H6FN3 — CID 143413676

IUPAC1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(F)=C/n1cncn1
InChIInChI=1S/C6H6FN3/c1-2-6(7)3-10-5-8-4-9-10/h2-5H,1H2/b6-3-
InChIKeyXEJIKDQGLPRBJO-UTCJRWHESA-N
MW139.13 g/mol
LogP1.23
Rot. Bonds2

About 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole

1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole (PubChem CID 143413676) has the molecular formula C6H6FN3 and a molecular weight of 139.13 g/mol. Its IUPAC name is 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole
PubChem CID143413676
Molecular FormulaC6H6FN3
Molecular Weight139.13 g/mol
Exact Mass139.05
IUPAC Name1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole
SMILESC=C/C(F)=C/n1cncn1
InChIInChI=1S/C6H6FN3/c1-2-6(7)3-10-5-8-4-9-10/h2-5H,1H2/b6-3-
InChIKeyXEJIKDQGLPRBJO-UTCJRWHESA-N
XLogP1.23
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 51.23
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
1-(2-Fluoroethenyl)-1,2,4-triazole
CID 70575401
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-Pent-1-enyl-1,2,4-triazole
CID 152744998
1-Prop-1-enyl-1,2,4-triazole
CID 3831153
1-[(Z)-but-1-enyl]-1,2,4-triazole
CID 10558617
1-[(1E)-buta-1,3-dienyl]-1,2,4-triazole
CID 14338674

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole?
The IUPAC name of 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole (CID 143413676) is 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole?
The canonical SMILES for 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole is C=C/C(F)=C/n1cncn1.
What is the InChIKey of 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole?
The InChIKey is XEJIKDQGLPRBJO-UTCJRWHESA-N. The full InChI is InChI=1S/C6H6FN3/c1-2-6(7)3-10-5-8-4-9-10/h2-5H,1H2/b6-3-.
What are the key properties of 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole?
1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole has a molecular weight of 139.13 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-2-fluorobuta-1,3-dienyl]-1,2,4-triazole is sourced from PubChem (CID 143413676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).