3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene

C12H20FN3 — CID 142140843

IUPAC3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene
SMILESC/C=C\CF.CC/C=C/c1nnc(C)n1C
InChIInChI=1S/C8H13N3.C4H7F/c1-4-5-6-8-10-9-7(2)11(8)3;1-2-3-4-5/h5-6H,4H2,1-3H3;2-3H,4H2,1H3/b6-5+;3-2-
InChIKeyKNNFYVBFGPWFQZ-JDZBGVRNSA-N
MW225.31 g/mol
LogP3.08
Rot. Bonds3

About 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene

3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene (PubChem CID 142140843) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene
PubChem CID142140843
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Name3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene
SMILESC/C=C\CF.CC/C=C/c1nnc(C)n1C
InChIInChI=1S/C8H13N3.C4H7F/c1-4-5-6-8-10-9-7(2)11(8)3;1-2-3-4-5/h5-6H,4H2,1-3H3;2-3H,4H2,1H3/b6-5+;3-2-
InChIKeyKNNFYVBFGPWFQZ-JDZBGVRNSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.08
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

4-Methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole
CID 68912308
5-[(Z)-but-1-enyl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134468907
3-[(E)-2-(4-fluorocyclohexyl)ethenyl]-4,5-dimethyl-1,2,4-triazole
CID 142140858
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
3-Methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59451901
3,4,5-Tris(prop-2-enyl)-1,2,4-triazole
CID 67831923
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
3-Ethenyl-4,5-dimethyl-1,2,4-triazole
CID 91174647
N,4,5-trimethyl-N-nona-3,5,8-trienyl-1,2,4-triazol-3-amine
CID 123288397
3,5-dimethyl-1-[(Z)-pent-3-en-2-yl]-1,2,4-triazole
CID 138485688
3-Propan-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140925333
3-Propan-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140925342

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene?
The IUPAC name of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene (CID 142140843) is 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene.
What is the SMILES notation for 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene?
The canonical SMILES for 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene is C/C=C\CF.CC/C=C/c1nnc(C)n1C.
What is the InChIKey of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene?
The InChIKey is KNNFYVBFGPWFQZ-JDZBGVRNSA-N. The full InChI is InChI=1S/C8H13N3.C4H7F/c1-4-5-6-8-10-9-7(2)11(8)3;1-2-3-4-5/h5-6H,4H2,1-3H3;2-3H,4H2,1H3/b6-5+;3-2-.
What are the key properties of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene?
3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene has a molecular weight of 225.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole;(Z)-1-fluorobut-2-ene is sourced from PubChem (CID 142140843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).